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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	311.196546	172.0
[M+Na]+	333.178488	171.1
[M-H]-	309.181994	163.2
[M+NH4]+	328.223093	193.0
[M+K]+	349.152428	168.5
[M+H-H2O]+	293.186530	166.6
[M+HCOO]-	355.187471	175.6
[M+CH3COO]-	369.203121	212.3
[M+Na-2H]-	331.163936	181.6
[M]+	310.18872142	171.7
[M]-	310.18981858	171.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.