CID 44093

Captopril

Structural Information

Molecular Formula
C9H15NO3S
SMILES
C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
InChI
InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
InChIKey
FAKRSMQSSFJEIM-RQJHMYQMSA-N
Compound name
(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

10451
References

89934
Patents

217.07727 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.08455 150.1
[M+Na]+ 240.06649 156.7
[M+NH4]+ 235.11109 156.3
[M+K]+ 256.04043 153.8
[M-H]- 216.06999 148.3
[M+Na-2H]- 238.05194 150.3
[M]+ 217.07672 150.5
[M]- 217.07782 150.5
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