CID 6918537

Vildagliptin

Structural Information

Molecular Formula
C17H25N3O2
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

compound 2d structure
6
Annotation Hits

1138
References

34853
Patents

303.19467 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.