CID 109463

68541-52-6

Structural Information

Molecular Formula
C26H52O6S
SMILES
CCCCCCCCC(CCCCCCCCC(=O)OCC(CC)CCCC)OS(=O)(=O)O
InChI
InChI=1S/C26H52O6S/c1-4-7-9-10-13-16-20-25(32-33(28,29)30)21-17-14-11-12-15-18-22-26(27)31-23-24(6-3)19-8-5-2/h24-25H,4-23H2,1-3H3,(H,28,29,30)
InChIKey
VAFTXOYPCFXJPU-UHFFFAOYSA-N
Compound name
2-ethylhexyl 10-sulfooxyoctadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.34845 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.35573 232.9
[M+Na]+ 515.33767 237.0
[M+NH4]+ 510.38227 235.9
[M+K]+ 531.31161 232.2
[M-H]- 491.34117 222.9
[M+Na-2H]- 513.32312 235.4
[M]+ 492.34790 231.0
[M]- 492.34900 231.0
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.