CID 110926

Cethexonium

Structural Information

Molecular Formula

C₂₄H₅₀NO

SMILES

CCCCCCCCCCCCCCCC[N+](C)(C)C1CCCCC1O

InChI

InChI=1S/C24H50NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25(2,3)23-20-17-18-21-24(23)26/h23-24,26H,4-22H2,1-3H3/q+1

InChIKey

YPQVDFLBDPTGLB-UHFFFAOYSA-N

Compound name

hexadecyl-(2-hydroxycyclohexyl)-dimethylazanium

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 160
Patents: 368.38925 Da
Monoisotopic Mass: 8.7
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]+	369.39653	202.4
[M+Na]+	391.37847	200.7
[M-H]-	367.38197	202.7
[M+NH4]+	386.42307	214.6
[M+K]+	407.35241	190.9
[M+H-H2O]+	351.38651	197.3
[M+HCOO]-	413.38745	216.8
[M+CH3COO]-	427.40310	219.5
[M+Na-2H]-	389.36392	202.4
[M]+	368.38870	202.4
[M]-	368.38980	202.4

Literature stripe

literature stripe

Patent stripe

patents stripe