CID 92400

Zofenopril

Structural Information

Molecular Formula
C22H23NO4S2
SMILES
C[C@H](CSC(=O)C1=CC=CC=C1)C(=O)N2C[C@H](C[C@H]2C(=O)O)SC3=CC=CC=C3
InChI
InChI=1S/C22H23NO4S2/c1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3,(H,25,26)/t15-,18+,19+/m1/s1
InChIKey
IAIDUHCBNLFXEF-MNEFBYGVSA-N
Compound name
(2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

165
References

12986
Patents

429.10684 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.11412 195.2
[M+Na]+ 452.09606 203.9
[M+NH4]+ 447.14066 201.0
[M+K]+ 468.07000 197.2
[M-H]- 428.09956 197.9
[M+Na-2H]- 450.08151 199.8
[M]+ 429.10629 197.8
[M]- 429.10739 197.8
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