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
9
Annotation Hits

10457
References

94036
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 149.7
[M+Na]+ 240.06649 155.2
[M-H]- 216.06999 150.3
[M+NH4]+ 235.11109 168.3
[M+K]+ 256.04043 154.0
[M+H-H2O]+ 200.07453 144.1
[M+HCOO]- 262.07547 162.0
[M+CH3COO]- 276.09112 183.4
[M+Na-2H]- 238.05194 145.9
[M]+ 217.07672 149.8
[M]- 217.07782 149.8
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