Methyl (3Z)-3-ethylidene-4-(2-{[3-{2-[(3Z)-3-ethylidene-2-(hexopyranosyloxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetoxy}-5-(1-{2-[(3Z)-3-ethylidene-2-(hexopyranosyloxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetoxy}-3-hydroxy-2-propanyl)-2-methylcyclopentyl]methoxy}-2-oxoethyl)-2-(hexopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylate
Methyl (3Z)-3-ethylidene-4-(2-{[3-{2-[(3Z)-3-ethylidene-2-(hexopyranosyloxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetoxy}-5-(1-{2-[(3Z)-3-ethylidene-2-(hexopyranosyloxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetoxy}-3-hydroxy-2-propanyl)-2-methylcyclopentyl]methoxy}-2-oxoethyl)-2-(hexopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylate Structure
Systematic / IUPAC Name: Methyl (5Z)-5-ethylidene-4-[2-[[3-[2-[(3Z)-3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-5-[1-[2-[(3Z)-3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3-hydroxypropan-2-yl]-2-methylcyclopentyl]methoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
ID: Reference8199
Other Names: 2H-Pyran-4-acetic acid, 3-ethylidene-2-(hexopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, [3-[[2-[(3Z)-3-ethylidene-2-(hexopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-5-[2-[[2-[(3Z)-3-ethylidene-2-(hexopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-1-(hydroxymethyl)ethyl]-2-methylcyclopentyl]methyl ester, (3Z)-
Formula: C61H86O34
Spectral Data
Methyl (3Z)-3-ethylidene-4-(2-{[3-{2-[(3Z)-3-ethylidene-2-(hexopyranosyloxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetoxy}-5-(1-{2-[(3Z)-3-ethylidene-2-(hexopyranosyloxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetoxy}-3-hydroxy-2-propanyl)-2-methylcyclopentyl]methoxy}-2-oxoethyl)-2-(hexopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylate mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | Orbitrap Fusion Lumos with ETD LBP FAIMS |
| No. of Spectral Trees | 1 |
| No. of Spectra | 155 |
| Tandem Spectra | MS1, MS2 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 9/11/2018 7:10:59 AM |
Identificators
| InChI | InChI=1S/C61H86O34/c1-8-26-30(34(53(78)81-5)21-86-56(26)93-59-50(75)47(72)44(69)38(16-63)90-59)12-41(66)84-19-25(15-62)29-11-37(89-43(68)14-32-28(10-3)58(88-23-36(32)55(80)83-7)95-61-52(77)49(74)46(71)40(18-65)92-61)24(4)33(29)20-85-42(67)13-31-27(9-2)57(87-22-35(31)54(79)82-6)94-60-51(76)48(73)45(70)39(17-64)91-60/h8-10,21-25,29-33,37-40,44-52,56-65,69-77H,11-20H2,1-7H3/b26-8-,27-9-,28-10- |
| InChI Key | PCMFSBCRKKRDDK-IGIWBUNKSA-N |
| Canonical SMILES | CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(CC3C(CO)COC(=O)CC4C(=COC(C4=CC)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC)OC(=O)CC6C(=COC(C6=CC)OC7C(C(C(C(O7)CO)O)O)O)C(=O)OC)C |
| CAS | |
| Splash | |
| Other Names | 2H-Pyran-4-acetic acid, 3-ethylidene-2-(hexopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, [3-[[2-[(3Z)-3-ethylidene-2-(hexopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-5-[2-[[2-[(3Z)-3-ethylidene-2-(hexopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-1-(hydroxymethyl)ethyl]-2-methylcyclopentyl]methyl ester, (3Z)- |