| SpectraBase Spectrum ID |
3XE0ZNcdxjW |
| Name |
Captopril disulfide |
| Classification |
Pharmaceutical drug metabolite |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
432.138878972 u |
| Formula |
C18H28N2O6S2 |
| InChI |
InChI=1S/C18H28N2O6S2/c1-11(15(21)19-7-3-5-13(19)17(23)24)9-27-28-10-12(2)16(22)20-8-4-6-14(20)18(25)26/h11-14H,3-10H2,1-2H3,(H,23,24)(H,25,26)/t11-,12+,13-,14-/m0/s1 |
| InChIKey |
ZWKRXBCJAUKDCI-CRWXNKLISA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
432.550 g/mol |
| Nominal Mass |
432 u |
| Quality |
918 |
| SMILES |
OC([C@]1(N(C([C@@](CSSC[C@@](C(N2[C@](C(=O)O)(CCC2)[H])=O)(C)[H])(C)[H])=O)CCC1)[H])=O |
| SPLASH |
splash10-01b9-4970000000-5d7a84316268b72addfe |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
Coaptopril-M (disulfide)
(2S)-1-((2R)-3-(((2S)-3-((2S)-2-carboxypyrrolidin-1-yl)-2-methyl-3-oxopropyl)disulfanyl)-2-\rmethylpropanoyl)pyrrolidine-2-carboxylic acid |
| Technique |
DI/MS |
| Wiley ID |
DD2024_000441 |
