PubChemLite - Zofenopril (C22H23NO4S2)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	430.11412	200.9
[M+Na]+	452.09606	204.0
[M-H]-	428.09956	206.6
[M+NH4]+	447.14066	210.3
[M+K]+	468.07000	198.5
[M+H-H2O]+	412.10410	193.4
[M+HCOO]-	474.10504	206.2
[M+CH3COO]-	488.12069	220.3
[M+Na-2H]-	450.08151	194.1
[M]+	429.10629	202.3
[M]-	429.10739	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.11412

200.9

[M+Na]+

452.09606

204.0

[M-H]-

428.09956

206.6

[M+NH4]+

447.14066

210.3

[M+K]+

468.07000

198.5

[M+H-H2O]+

412.10410

193.4

[M+HCOO]-

474.10504

206.2

[M+CH3COO]-

488.12069

220.3

[M+Na-2H]-

450.08151

194.1

[M]+

429.10629

202.3

[M]-

429.10739

202.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Zofenopril

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe