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
2
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 172.0
[M+Na]+ 333.17849 171.1
[M-H]- 309.18199 163.2
[M+NH4]+ 328.22309 193.0
[M+K]+ 349.15243 168.5
[M+H-H2O]+ 293.18653 166.6
[M+HCOO]- 355.18747 175.6
[M+CH3COO]- 369.20312 212.3
[M+Na-2H]- 331.16394 181.6
[M]+ 310.18872 171.7
[M]- 310.18982 171.7
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.