PubChemLite - Denagliptin (C20H18F3N3O)

Structural Information

Molecular Formula

SMILES

C1[C@@H](CN([C@@H]1C#N)C(=O)[C@H](C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)N)F

InChI

InChI=1S/C20H18F3N3O/c21-14-5-1-12(2-6-14)18(13-3-7-15(22)8-4-13)19(25)20(27)26-11-16(23)9-17(26)10-24/h1-8,16-19H,9,11,25H2/t16-,17-,19-/m0/s1

InChIKey

URRAHSMDPCMOTH-LNLFQRSKSA-N

Compound name

(2S,4S)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-fluoropyrrolidine-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]+	374.14748	186.9
[M+Na]+	396.12942	194.5
[M-H]-	372.13292	188.6
[M+NH4]+	391.17402	196.6
[M+K]+	412.10336	186.7
[M+H-H2O]+	356.13746	168.8
[M+HCOO]-	418.13840	198.6
[M+CH3COO]-	432.15405	228.5
[M+Na-2H]-	394.11487	181.0
[M]+	373.13965	174.5
[M]-	373.14075	174.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.14748

186.9

[M+Na]+

396.12942

194.5

[M-H]-

372.13292

188.6

[M+NH4]+

391.17402

196.6

[M+K]+

412.10336

186.7

[M+H-H2O]+

356.13746

168.8

[M+HCOO]-

418.13840

198.6

[M+CH3COO]-

432.15405

228.5

[M+Na-2H]-

394.11487

181.0

[M]+

373.13965

174.5

[M]-

373.14075

174.5

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

Denagliptin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe