PubChemLite - Trandolapril (C24H34N2O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@H]3CCCC[C@@H]3C[C@H]2C(=O)O

InChI

InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/t16-,18+,19-,20-,21-/m0/s1

InChIKey

VXFJYXUZANRPDJ-WTNASJBWSA-N

Compound name

(2S,3aR,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-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]+	431.25405	205.3
[M+Na]+	453.23599	203.8
[M-H]-	429.23949	207.7
[M+NH4]+	448.28059	214.1
[M+K]+	469.20993	201.5
[M+H-H2O]+	413.24403	196.8
[M+HCOO]-	475.24497	215.7
[M+CH3COO]-	489.26062	229.7
[M+Na-2H]-	451.22144	198.5
[M]+	430.24622	202.2
[M]-	430.24732	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.25405

205.3

[M+Na]+

453.23599

203.8

[M-H]-

429.23949

207.7

[M+NH4]+

448.28059

214.1

[M+K]+

469.20993

201.5

[M+H-H2O]+

413.24403

196.8

[M+HCOO]-

475.24497

215.7

[M+CH3COO]-

489.26062

229.7

[M+Na-2H]-

451.22144

198.5

[M]+

430.24622

202.2

[M]-

430.24732

202.2

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

Trandolapril

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe