CID 169502010

Vildagliptin metabolite m20.9

Structural Information

Molecular Formula
C17H25N3O4
SMILES
C1C2CC3(CC1CC(C2)(C3)O)NCC(=O)N4CC(C([C@H]4C#N)O)O
InChI
InChI=1S/C17H25N3O4/c18-6-12-15(23)13(21)8-20(12)14(22)7-19-16-2-10-1-11(3-16)5-17(24,4-10)9-16/h10-13,15,19,21,23-24H,1-5,7-9H2/t10?,11?,12-,13?,15?,16?,17?/m1/s1
InChIKey
NNMZJVJNEUWKRS-FORAJHBGSA-N
Compound name
(2R)-3,4-dihydroxy-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

335.1845 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.191776 177.5
[M+Na]+ 358.173718 183.6
[M-H]- 334.177224 171.6
[M+NH4]+ 353.218323 196.6
[M+K]+ 374.147658 172.2
[M+H-H2O]+ 318.181760 167.2
[M+HCOO]- 380.182701 176.8
[M+CH3COO]- 394.198351 182.4
[M+Na-2H]- 356.159166 182.9
[M]+ 335.18395142 171.2
[M]- 335.18504858 171.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.