CID 10002934

Captopril disulfide

Structural Information

Molecular Formula
C18H28N2O6S2
SMILES
C[C@H](CSSC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)C(=O)N2CCC[C@H]2C(=O)O
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+/m1/s1
InChIKey
ZWKRXBCJAUKDCI-MQYQWHSLSA-N
Compound name
(2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

5
Patents

432.1389 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.14618 197.4
[M+Na]+ 455.12812 197.7
[M+NH4]+ 450.17272 199.3
[M+K]+ 471.10206 198.2
[M-H]- 431.13162 193.2
[M+Na-2H]- 453.11357 193.2
[M]+ 432.13835 196.1
[M]- 432.13945 196.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe