PubChemLite - Quinapril (C25H30N2O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)O

InChI

InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1

InChIKey

JSDRRTOADPPCHY-HSQYWUDLSA-N

Compound name

(3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-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]+	439.22276	205.5
[M+Na]+	461.20470	205.5
[M-H]-	437.20820	208.2
[M+NH4]+	456.24930	212.0
[M+K]+	477.17864	202.7
[M+H-H2O]+	421.21274	195.5
[M+HCOO]-	483.21368	217.5
[M+CH3COO]-	497.22933	232.2
[M+Na-2H]-	459.19015	202.5
[M]+	438.21493	204.6
[M]-	438.21603	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.22276

205.5

[M+Na]+

461.20470

205.5

[M-H]-

437.20820

208.2

[M+NH4]+

456.24930

212.0

[M+K]+

477.17864

202.7

[M+H-H2O]+

421.21274

195.5

[M+HCOO]-

483.21368

217.5

[M+CH3COO]-

497.22933

232.2

[M+Na-2H]-

459.19015

202.5

[M]+

438.21493

204.6

[M]-

438.21603

204.6

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

Quinapril

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe