CID 9974373

Decanoylcholine

Structural Information

Molecular Formula

C₁₅H₃₂NO₂

SMILES

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

InChI

InChI=1S/C15H32NO2/c1-5-6-7-8-9-10-11-12-15(17)18-14-13-16(2,3)4/h5-14H2,1-4H3/q+1

InChIKey

VZSPWUMYXMBAJB-UHFFFAOYSA-N

Compound name

2-decanoyloxyethyl(trimethyl)azanium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 258.24332 Da
Monoisotopic Mass: 4.2
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]+	259.25060	166.9
[M+Na]+	281.23254	170.7
[M-H]-	257.23604	167.7
[M+NH4]+	276.27714	184.6
[M+K]+	297.20648	164.5
[M+H-H2O]+	241.24058	163.9
[M+HCOO]-	303.24152	188.1
[M+CH3COO]-	317.25717	198.6
[M+Na-2H]-	279.21799	172.0
[M]+	258.24277	172.0
[M]-	258.24387	172.0

Literature stripe

literature stripe

Patent stripe

patents stripe