PubChemLite - Vildagliptin (C17H25N3O2)

Structural Information

Molecular Formula

SMILES

C1C[C@H](N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N

InChI

InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1

InChIKey

SYOKIDBDQMKNDQ-XWTIBIIYSA-N

Compound name

(2S)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile

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]+	304.20195	169.9
[M+Na]+	326.18389	175.6
[M-H]-	302.18739	165.8
[M+NH4]+	321.22849	190.9
[M+K]+	342.15783	163.4
[M+H-H2O]+	286.19193	157.7
[M+HCOO]-	348.19287	171.8
[M+CH3COO]-	362.20852	175.6
[M+Na-2H]-	324.16934	176.0
[M]+	303.19412	163.0
[M]-	303.19522	163.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

304.20195

169.9

[M+Na]+

326.18389

175.6

[M-H]-

302.18739

165.8

[M+NH4]+

321.22849

190.9

[M+K]+

342.15783

163.4

[M+H-H2O]+

286.19193

157.7

[M+HCOO]-

348.19287

171.8

[M+CH3COO]-

362.20852

175.6

[M+Na-2H]-

324.16934

176.0

[M]+

303.19412

163.0

[M]-

303.19522

163.0

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

Vildagliptin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe