CID 44146831

Captopril-cysteine disulfide

Structural Information

Molecular Formula
C12H20N2O5S2
SMILES
C[C@H](CSSC[C@@H](C(=O)O)N)C(=O)N1CCC[C@H]1C(=O)O
InChI
InChI=1S/C12H20N2O5S2/c1-7(5-20-21-6-8(13)11(16)17)10(15)14-4-2-3-9(14)12(18)19/h7-9H,2-6,13H2,1H3,(H,16,17)(H,18,19)/t7-,8+,9+/m1/s1
InChIKey
NEEBNBLVYKFVTK-VGMNWLOBSA-N
Compound name
(2S)-1-[(2S)-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

381
Patents

336.08136 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.08864 176.0
[M+Na]+ 359.07058 177.3
[M-H]- 335.07408 173.2
[M+NH4]+ 354.11518 187.7
[M+K]+ 375.04452 174.3
[M+H-H2O]+ 319.07862 169.7
[M+HCOO]- 381.07956 178.7
[M+CH3COO]- 395.09521 204.3
[M+Na-2H]- 357.05603 168.0
[M]+ 336.08081 175.3
[M]- 336.08191 175.3
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