[1-(2-{[(1S,2R,3R,5S)-5-{[(2S)-1-Amino-3-(4-hydroxyphenyl)-1-oxo-2-propanyl]carbamoyl}-2,3,5-trihydroxycyclohexyl]amino}-2-oxoethyl)cyclopentyl]acetic acid
11408
Reference
[1-(2-{[(1S,2R,3R,5S)-5-{[(2S)-1-Amino-3-(4-hydroxyphenyl)-1-oxo-2-propanyl]carbamoyl}-2,3,5-trihydroxycyclohexyl]amino}-2-oxoethyl)cyclopentyl]acetic acid Structure
Systematic / IUPAC Name: 2-[1-[2-[[(1S,2R,3R,5S)-5-[[(2S)-1-Amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]amino]-2-oxoethyl]cyclopentyl]acetic acid
ID: Reference11408
Other Names: NAT2-252654
Formula: C25H35N3O9
Spectral Data
[1-(2-{[(1S,2R,3R,5S)-5-{[(2S)-1-Amino-3-(4-hydroxyphenyl)-1-oxo-2-propanyl]carbamoyl}-2,3,5-trihydroxycyclohexyl]amino}-2-oxoethyl)cyclopentyl]acetic acid 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 |
| No. of Spectral Trees | 1 |
| No. of Spectra | 2998 |
| Tandem Spectra | MS1, MS2, MS3, MS4 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 5/25/2022 8:46:39 AM |
Identificators
| InChI | InChI=1S/C25H35N3O9/c26-22(35)16(9-14-3-5-15(29)6-4-14)28-23(36)25(37)10-17(21(34)18(30)11-25)27-19(31)12-24(13-20(32)33)7-1-2-8-24/h3-6,16-18,21,29-30,34,37H,1-2,7-13H2,(H2,26,35)(H,27,31)(H,28,36)(H,32,33)/t16-,17-,18+,21+,25-/m0/s1 |
| InChI Key | VVLWQAKHRJZVEH-ZDHGZKEFSA-N |
| Canonical SMILES | C1CCC(C1)(CC(=O)NC2CC(CC(C2O)O)(C(=O)NC(CC3=CC=C(C=C3)O)C(=O)N)O)CC(=O)O |
| CAS | |
| Splash | |
| Other Names | NAT2-252654 |