CID 83206

13177-41-8

Structural Information

Molecular Formula

C₂₃H₅₀NO₃S

SMILES

CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O

InChI

InChI=1S/C23H49NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(2,3)22-20-23-28(25,26)27/h4-23H2,1-3H3/p+1

InChIKey

DIROHOMJLWMERM-UHFFFAOYSA-O

Compound name

dimethyl-octadecyl-(3-sulfopropyl)azanium

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 4726
Patents: 420.35114 Da
Monoisotopic Mass: 8.4
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]+	421.35842	208.0
[M+Na]+	443.34036	214.4
[M+NH4]+	438.38496	190.8
[M+K]+	459.31430	230.1
[M-H]-	419.34386	206.9
[M+Na-2H]-	441.32581	207.4
[M]+	420.35059	209.2
[M]-	420.35169	209.2

Literature stripe

literature stripe

Patent stripe

patents stripe