CID 122456

Octadecanoic acid, 2-sulfoethyl ester, sodium salt (1:1)

Structural Information

Molecular Formula
C20H40O5S
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCCS(=O)(=O)O
InChI
InChI=1S/C20H40O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)25-18-19-26(22,23)24/h2-19H2,1H3,(H,22,23,24)
InChIKey
WSRXLNLZLUNDKZ-UHFFFAOYSA-N
Compound name
2-octadecanoyloxyethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

617
Patents

392.25964 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.266916 200.1
[M+Na]+ 415.248858 201.3
[M-H]- 391.252364 196.5
[M+NH4]+ 410.293463 205.2
[M+K]+ 431.222798 197.0
[M+H-H2O]+ 375.256900 192.9
[M+HCOO]- 437.257841 211.7
[M+CH3COO]- 451.273491 217.8
[M+Na-2H]- 413.234306 196.7
[M]+ 392.25909142 210.6
[M]- 392.26018858 210.6
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