CID 3034848

Sodium propyl 9(or 10)-(sulfooxy)stearate

Structural Information

Molecular Formula
C21H42O6S
SMILES
CCCCCCCCCC(CCCCCCCC(=O)OCCC)OS(=O)(=O)O
InChI
InChI=1S/C21H42O6S/c1-3-5-6-7-8-10-13-16-20(27-28(23,24)25)17-14-11-9-12-15-18-21(22)26-19-4-2/h20H,3-19H2,1-2H3,(H,23,24,25)
InChIKey
LAQCXFWDWCRAKT-UHFFFAOYSA-N
Compound name
propyl 9-sulfooxyoctadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

422.2702 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.27748 206.2
[M+Na]+ 445.25942 209.5
[M+NH4]+ 440.30402 217.6
[M+K]+ 461.23336 214.1
[M-H]- 421.26292 205.7
[M+Na-2H]- 443.24487 202.5
[M]+ 422.26965 205.0
[M]- 422.27075 205.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.