| SpectraBase Spectrum ID |
8DZSvTl8YYH |
| Name |
Orlistat-A (-CO2) |
| Classification |
Pharmaceutical drug artifact |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
451.402544568 u |
| Formula |
C28H53NO3 |
| InChI |
InChI=1S/C28H53NO3/c1-5-7-9-11-13-14-16-18-20-22-26(21-19-17-15-12-10-8-6-2)32-28(31)27(29-24-30)23-25(3)4/h17,19,24-27H,5-16,18,20-23H2,1-4H3,(H,29,30)/b19-17-/t26?,27-/m0/s1 |
| InChIKey |
HLVOUCDABWAGAC-PUXUKGCOSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
451.736 g/mol |
| Nominal Mass |
451 u |
| Quality |
998 |
| Retention Index |
3324 |
| SMILES |
[C@@](C(OC(CCCCCCCCCCC)C\C=C/CCCCCC)=O)(NC=O)(CC(C)C)[H] |
| SPLASH |
splash10-03dm-9830000000-cffbf778f1c5cb55d3c4 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
(7Z)-henicos-7-en-10-yl (2S)-2-(formylamino)-4-methylpentanoate |
| Technique |
GC/MS |
| Wiley ID |
DD2024_003404 |
