PubChemLite - Lisinopril (C21H31N3O5)

Structural Information

Molecular Formula

SMILES

C1C[C@H](N(C1)C(=O)[C@H](CCCCN)N[C@@H](CCC2=CC=CC=C2)C(=O)O)C(=O)O

InChI

InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1

InChIKey

RLAWWYSOJDYHDC-BZSNNMDCSA-N

Compound name

(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-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]+	406.23366	198.5
[M+Na]+	428.21560	196.8
[M-H]-	404.21910	198.9
[M+NH4]+	423.26020	206.1
[M+K]+	444.18954	194.4
[M+H-H2O]+	388.22364	189.5
[M+HCOO]-	450.22458	212.1
[M+CH3COO]-	464.24023	224.3
[M+Na-2H]-	426.20105	191.8
[M]+	405.22583	194.5
[M]-	405.22693	194.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.23366

198.5

[M+Na]+

428.21560

196.8

[M-H]-

404.21910

198.9

[M+NH4]+

423.26020

206.1

[M+K]+

444.18954

194.4

[M+H-H2O]+

388.22364

189.5

[M+HCOO]-

450.22458

212.1

[M+CH3COO]-

464.24023

224.3

[M+Na-2H]-

426.20105

191.8

[M]+

405.22583

194.5

[M]-

405.22693

194.5

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

Lisinopril

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe