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]+ 336.19178 177.5
[M+Na]+ 358.17372 183.6
[M-H]- 334.17722 171.6
[M+NH4]+ 353.21832 196.6
[M+K]+ 374.14766 172.2
[M+H-H2O]+ 318.18176 167.2
[M+HCOO]- 380.18270 176.8
[M+CH3COO]- 394.19835 182.4
[M+Na-2H]- 356.15917 182.9
[M]+ 335.18395 171.2
[M]- 335.18505 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.