PubChemLite - Saxagliptin (C18H25N3O2)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2C[C@@H]2N([C@@H]1C#N)C(=O)[C@H](C34CC5CC(C3)CC(C5)(C4)O)N

InChI

InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1

InChIKey

QGJUIPDUBHWZPV-SGTAVMJGSA-N

Compound name

(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-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]+	316.20195	171.2
[M+Na]+	338.18389	183.1
[M-H]-	314.18739	169.7
[M+NH4]+	333.22849	189.3
[M+K]+	354.15783	167.2
[M+H-H2O]+	298.19193	162.8
[M+HCOO]-	360.19287	171.2
[M+CH3COO]-	374.20852	177.9
[M+Na-2H]-	336.16934	177.0
[M]+	315.19412	168.7
[M]-	315.19522	168.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

316.20195

171.2

[M+Na]+

338.18389

183.1

[M-H]-

314.18739

169.7

[M+NH4]+

333.22849

189.3

[M+K]+

354.15783

167.2

[M+H-H2O]+

298.19193

162.8

[M+HCOO]-

360.19287

171.2

[M+CH3COO]-

374.20852

177.9

[M+Na-2H]-

336.16934

177.0

[M]+

315.19412

168.7

[M]-

315.19522

168.7

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

Saxagliptin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe