CID 6857838

Sodium oleoyl isethionate

Structural Information

Molecular Formula
C20H38O5S
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCCS(=O)(=O)O
InChI
InChI=1S/C20H38O5S/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/h9-10H,2-8,11-19H2,1H3,(H,22,23,24)/b10-9-
InChIKey
DHNWFKDQGWAXQE-KTKRTIGZSA-N
Compound name
2-[(Z)-octadec-9-enoyl]oxyethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

731
Patents

390.244 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.25128 199.1
[M+Na]+ 413.23322 200.6
[M-H]- 389.23672 195.5
[M+NH4]+ 408.27782 203.5
[M+K]+ 429.20716 195.7
[M+H-H2O]+ 373.24126 191.9
[M+HCOO]- 435.24220 210.8
[M+CH3COO]- 449.25785 216.4
[M+Na-2H]- 411.21867 195.6
[M]+ 390.24345 208.8
[M]- 390.24455 208.8
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