CID 5486971

Pregabalin

Structural Information

Molecular Formula

C₈H₁₇NO₂

SMILES

CC(C)C[C@@H](CC(=O)O)CN

InChI

InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1

InChIKey

AYXYPKUFHZROOJ-ZETCQYMHSA-N

Compound name

(3S)-3-(aminomethyl)-5-methylhexanoic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 3455
References: 38743
Patents: 159.12593 Da
Monoisotopic Mass: -1.6
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]+	160.13321	137.8
[M+Na]+	182.11515	144.9
[M+NH4]+	177.15975	144.0
[M+K]+	198.08909	141.8
[M-H]-	158.11865	136.0
[M+Na-2H]-	180.10060	138.8
[M]+	159.12538	137.8
[M]-	159.12648	137.8

Literature stripe

literature stripe

Patent stripe

patents stripe