CID 29984342

(s)-n-methyl pregabalin

Structural Information

Molecular Formula

C₉H₁₉NO₂

SMILES

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

InChI

InChI=1S/C9H19NO2/c1-7(2)4-8(6-10-3)5-9(11)12/h7-8,10H,4-6H2,1-3H3,(H,11,12)/t8-/m0/s1

InChIKey

MADUVMLGQASXOK-QMMMGPOBSA-N

Compound name

(3S)-5-methyl-3-(methylaminomethyl)hexanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 17
Patents: 173.14159 Da
Monoisotopic Mass: -1.0
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]+	174.14887	143.5
[M+Na]+	196.13081	147.7
[M-H]-	172.13431	142.0
[M+NH4]+	191.17541	162.7
[M+K]+	212.10475	147.5
[M+H-H2O]+	156.13885	138.3
[M+HCOO]-	218.13979	163.5
[M+CH3COO]-	232.15544	184.1
[M+Na-2H]-	194.11626	144.7
[M]+	173.14104	143.3
[M]-	173.14214	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe