CID 151731

Palmitoylcholine

Structural Information

Molecular Formula

C₂₁H₄₄NO₂

SMILES

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

InChI

InChI=1S/C21H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-20-19-22(2,3)4/h5-20H2,1-4H3/q+1

InChIKey

ODYPFMHOOQOHEF-UHFFFAOYSA-N

Compound name

2-hexadecanoyloxyethyl(trimethyl)azanium

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 4
References: 370
Patents: 342.33722 Da
Monoisotopic Mass: 7.5
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]+	343.34450	194.9
[M+Na]+	365.32644	196.1
[M-H]-	341.32994	194.5
[M+NH4]+	360.37104	213.5
[M+K]+	381.30038	188.3
[M+H-H2O]+	325.33448	190.6
[M+HCOO]-	387.33542	229.2
[M+CH3COO]-	401.35107	216.6
[M+Na-2H]-	363.31189	196.8
[M]+	342.33667	202.3
[M]-	342.33777	202.3

Literature stripe

literature stripe

Patent stripe

patents stripe