PubChemLite - Cilazapril (C22H31N3O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CCCN3CCC[C@H](N3C2=O)C(=O)O

InChI

InChI=1S/C22H31N3O5/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28)/t17-,18-,19-/m0/s1

InChIKey

HHHKFGXWKKUNCY-FHWLQOOXSA-N

Compound name

(4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-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]+	418.23366	196.7
[M+Na]+	440.21560	196.1
[M-H]-	416.21910	199.3
[M+NH4]+	435.26020	202.9
[M+K]+	456.18954	198.3
[M+H-H2O]+	400.22364	186.9
[M+HCOO]-	462.22458	206.4
[M+CH3COO]-	476.24023	226.4
[M+Na-2H]-	438.20105	194.2
[M]+	417.22583	190.3
[M]-	417.22693	190.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.23366

196.7

[M+Na]+

440.21560

196.1

[M-H]-

416.21910

199.3

[M+NH4]+

435.26020

202.9

[M+K]+

456.18954

198.3

[M+H-H2O]+

400.22364

186.9

[M+HCOO]-

462.22458

206.4

[M+CH3COO]-

476.24023

226.4

[M+Na-2H]-

438.20105

194.2

[M]+

417.22583

190.3

[M]-

417.22693

190.3

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

Cilazapril

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe