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 230.1
[M+Na]+ 515.33767 233.9
[M-H]- 491.34117 219.8
[M+NH4]+ 510.38227 233.7
[M+K]+ 531.31161 233.7
[M+H-H2O]+ 475.34571 229.3
[M+HCOO]- 537.34665 235.8
[M+CH3COO]- 551.36230 238.5
[M+Na-2H]- 513.32312 216.5
[M]+ 492.34790 232.8
[M]- 492.34900 232.8
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.