| SpectraBase Spectrum ID |
8Iffc9biy5A |
| Name |
Captopril-M (disulfide) 2ME |
| Classification |
Pharmaceutical drug metabolite |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
460.170179100 u |
| Formula |
C20H32N2O6S2 |
| InChI |
InChI=1S/C20H32N2O6S2/c1-13(17(23)21-9-5-7-15(21)19(25)27-3)11-29-30-12-14(2)18(24)22-10-6-8-16(22)20(26)28-4/h13-16H,5-12H2,1-4H3/t13-,14+,15-,16-/m0/s1 |
| InChIKey |
XPOZVCYWSRZIMY-FZKCQIBNSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
460.604 g/mol |
| Nominal Mass |
460 u |
| Quality |
939 |
| Retention Index |
3504 |
| SMILES |
[C@]1(N(C([C@](CSSC[C@](C(N2[C@](C(OC)=O)(CCC2)[H])=O)(C)[H])(C)[H])=O)CCC1)(C(OC)=O)[H] |
| SPLASH |
splash10-0089-5940000000-7af9e5599f9ade5e5fba |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
methyl (2S)-1-((2R)-3-(((2S)-3-((2S)-2-(methoxycarbonyl)pyrrolidin-1-yl)-2-methyl-3-oxopropyl)\rdisulfanyl)-2-methylpropanoyl)pyrrolidine-2-carboxylate |
| Technique |
GC/MS |
| Wiley ID |
DD2024_000440 |
