CID 93555

Hexadecylbetaine

Structural Information

Molecular Formula

C₂₀H₄₂NO₂

SMILES

CCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)O

InChI

InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(2,3)19-20(22)23/h4-19H2,1-3H3/p+1

InChIKey

TYIOVYZMKITKRO-UHFFFAOYSA-O

Compound name

carboxymethyl-hexadecyl-dimethylazanium

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 4
References: 10829
Patents: 328.32156 Da
Monoisotopic Mass: 7.6
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]+	329.32884	187.2
[M+Na]+	351.31078	195.4
[M+NH4]+	346.35538	193.4
[M+K]+	367.28472	188.8
[M-H]-	327.31428	187.3
[M+Na-2H]-	349.29623	188.2
[M]+	328.32101	188.5
[M]-	328.32211	188.5

Literature stripe

literature stripe

Patent stripe

patents stripe