CID 68888

Pivagabine

Structural Information

Molecular Formula

C₉H₁₇NO₃

SMILES

CC(C)(C)C(=O)NCCCC(=O)O

InChI

InChI=1S/C9H17NO3/c1-9(2,3)8(13)10-6-4-5-7(11)12/h4-6H2,1-3H3,(H,10,13)(H,11,12)

InChIKey

SRPNQDXRVRCTNK-UHFFFAOYSA-N

Compound name

4-(2,2-dimethylpropanoylamino)butanoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 25
References: 574
Patents: 187.12085 Da
Monoisotopic Mass: 0.8
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]+	188.12813	143.8
[M+Na]+	210.11007	149.1
[M-H]-	186.11357	142.6
[M+NH4]+	205.15467	162.6
[M+K]+	226.08401	148.7
[M+H-H2O]+	170.11811	139.1
[M+HCOO]-	232.11905	163.7
[M+CH3COO]-	246.13470	183.2
[M+Na-2H]-	208.09552	147.2
[M]+	187.12030	144.4
[M]-	187.12140	144.4

Literature stripe

literature stripe

Patent stripe

patents stripe