CID 83206

N-octadecyl-n,n-dimethyl-3-ammonio-1-propanesulfonate

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
3
Annotation Hits

1
References

4758
Patents

420.35114 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.35842 208.5
[M+Na]+ 443.34036 208.5
[M-H]- 419.34386 214.0
[M+NH4]+ 438.38496 223.6
[M+K]+ 459.31430 198.1
[M+H-H2O]+ 403.34840 203.7
[M+HCOO]- 465.34934 241.7
[M+CH3COO]- 479.36499 224.6
[M+Na-2H]- 441.32581 209.1
[M]+ 420.35059 227.1
[M]- 420.35169 227.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe