Azaspiracid-2

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Systematic / IUPAC Name: (4E)-5-[(2S,3aR,5R,5'R,6R,6''R,7aR)-2-{(R)-Hydroxy[(2R,3R,5S,6S)-2-hydroxy-3,5-dimethyl-6-{3-[(1'S,2S,2'R,3S,5R,6'R,8'S,10'S)-3,5,10'-trimethyl-8'H-spiro[piperidine-2,4'-[3,7,12]trioxatricyclo[6.3.1.02,6]dodecan]-8'-yl]-1-propen-2-yl}tetrahydro-2H-pyran-2-yl]methyl}-4'',6-dimethyl-2,3,3',3'',3a,4',6,6'',7,7a-decahydrodispiro[furo[3,2-b]pyran-5,2'-furan

ID: Reference8274

Other Names:

Formula: C48H73NO12

Class: Natural Toxins

Spectral Data

Azaspiracid-2 mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion with FAIMS
No. of Spectral Trees 1
No. of Spectra 1280
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 10/25/2018 10:20:19 AM
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Identificators

InChI InChI=1S/C48H73NO12/c1-26-16-34(11-9-10-12-40(50)51)55-44(21-26)13-14-47(61-44)32(7)19-35-36(58-47)20-38(54-35)43(52)48(53)33(8)18-29(4)41(60-48)30(5)23-45-22-27(2)17-37(56-45)42-39(57-45)24-46(59-42)31(6)15-28(3)25-49-46/h9,11,16,27-29,31-39,41-43,49,52-53H,5,10,12-15,17-25H2,1-4,6-8H3,(H,50,51)/b11-9+/t27-,28+,29-,31-,32+,33+,34+,35+,36+,37-,38-,39+,41-,42+,43+,44+,45-,46-,47+,48+/m0/s1
InChI Key FWMJPUBOGPIFOU-VFMKDGOZSA-N
Canonical SMILES C[C@H]1C[C@H]2[C@@H]3[C@@H](C[C@]4(O3)[C@H](C[C@H](CN4)C)C)O[C@](C1)(O2)CC(=C)[C@@H]5[C@H](C[C@H]([C@@](O5)([C@@H]([C@@H]6C[C@@H]7[C@H](O6)C[C@H]([C@@]8(O7)CC[C@@]9(O8)CC(=C[C@H](O9)/C=C/CCC(=O)O)C)C)O)O)C)C
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In Other Databases

ChemSpider 27025923
Wikipedia Azaspiracid
PubChem 77519848