PubChemLite - Perindoprilat lactam b (C17H26N2O4)

Structural Information

Molecular Formula

SMILES

CCC[C@@H](C(=O)O)N1[C@H](C(=O)N2[C@H]3CCCC[C@H]3C[C@@H]2C1=O)C

InChI

InChI=1S/C17H26N2O4/c1-3-6-13(17(22)23)18-10(2)15(20)19-12-8-5-4-7-11(12)9-14(19)16(18)21/h10-14H,3-9H2,1-2H3,(H,22,23)/t10-,11-,12-,13-,14+/m0/s1

InChIKey

GBVXUKWRYVJUFG-HTVCTNPSSA-N

Compound name

(2S)-2-[(3S,5aS,9aS,10aR)-3-methyl-1,4-dioxo-5a,6,7,8,9,9a,10,10a-octahydro-3H-pyrazino[1,2-a]indol-2-yl]pentanoic 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]+	323.19655	178.0
[M+Na]+	345.17849	182.3
[M-H]-	321.18199	177.8
[M+NH4]+	340.22309	192.6
[M+K]+	361.15243	178.8
[M+H-H2O]+	305.18653	171.3
[M+HCOO]-	367.18747	186.4
[M+CH3COO]-	381.20312	209.5
[M+Na-2H]-	343.16394	173.6
[M]+	322.18872	173.9
[M]-	322.18982	173.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

323.19655

178.0

[M+Na]+

345.17849

182.3

[M-H]-

321.18199

177.8

[M+NH4]+

340.22309

192.6

[M+K]+

361.15243

178.8

[M+H-H2O]+

305.18653

171.3

[M+HCOO]-

367.18747

186.4

[M+CH3COO]-

381.20312

209.5

[M+Na-2H]-

343.16394

173.6

[M]+

322.18872

173.9

[M]-

322.18982

173.9

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

Perindoprilat lactam b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe