Anagliptin (C19H25N7O2)

Structural Information

Molecular Formula

SMILES

CC1=NN2C=C(C=NC2=C1)C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N

InChI

InChI=1S/C19H25N7O2/c1-13-7-16-21-9-14(11-26(16)24-13)18(28)22-12-19(2,3)23-10-17(27)25-6-4-5-15(25)8-20/h7,9,11,15,23H,4-6,10,12H2,1-3H3,(H,22,28)/t15-/m0/s1

InChIKey

LDXYBEHACFJIEL-HNNXBMFYSA-N

Compound name

N-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

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]+	384.21425	193.1
[M+Na]+	406.19619	199.3
[M-H]-	382.19969	193.5
[M+NH4]+	401.24079	201.2
[M+K]+	422.17013	194.6
[M+H-H2O]+	366.20423	175.8
[M+HCOO]-	428.20517	205.6
[M+CH3COO]-	442.22082	231.5
[M+Na-2H]-	404.18164	192.5
[M]+	383.20642	188.0
[M]-	383.20752	188.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.21425

193.1

[M+Na]+

406.19619

199.3

[M-H]-

382.19969

193.5

[M+NH4]+

401.24079

201.2

[M+K]+

422.17013

194.6

[M+H-H2O]+

366.20423

175.8

[M+HCOO]-

428.20517

205.6

[M+CH3COO]-

442.22082

231.5

[M+Na-2H]-

404.18164

192.5

[M]+

383.20642

188.0

[M]-

383.20752

188.0

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

Anagliptin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe