CID 156028071

Vildagliptin metabolite m21.6

Structural Information

Molecular Formula
C16H26N2O4
SMILES
C1C2CC3(CC1CC(C2)(C3)O)NCC(=O)NCCCC(=O)O
InChI
InChI=1S/C16H26N2O4/c19-13(17-3-1-2-14(20)21)9-18-15-5-11-4-12(6-15)8-16(22,7-11)10-15/h11-12,18,22H,1-10H2,(H,17,19)(H,20,21)
InChIKey
SMDFRANRGBHPJG-UHFFFAOYSA-N
Compound name
4-[[2-[(3-hydroxy-1-adamantyl)amino]acetyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.18927 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.19655 170.8
[M+Na]+ 333.17849 174.2
[M+NH4]+ 328.22309 180.9
[M+K]+ 349.15243 165.8
[M-H]- 309.18199 166.1
[M+Na-2H]- 331.16394 165.9
[M]+ 310.18872 169.6
[M]- 310.18982 169.6
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.