CID 101574

9-(sulphooxy)octadecanoic acid

Structural Information

Molecular Formula
C18H36O6S
SMILES
CCCCCCCCCC(CCCCCCCC(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C18H36O6S/c1-2-3-4-5-6-8-11-14-17(24-25(21,22)23)15-12-9-7-10-13-16-18(19)20/h17H,2-16H2,1H3,(H,19,20)(H,21,22,23)
InChIKey
FISKBOUWERTLRE-UHFFFAOYSA-N
Compound name
9-sulfooxyoctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

380.22327 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.230546 194.1
[M+Na]+ 403.212488 195.1
[M-H]- 379.215994 189.3
[M+NH4]+ 398.257093 198.7
[M+K]+ 419.186428 191.5
[M+H-H2O]+ 363.220530 187.3
[M+HCOO]- 425.221471 208.1
[M+CH3COO]- 439.237121 213.0
[M+Na-2H]- 401.197936 190.4
[M]+ 380.22272142 202.8
[M]- 380.22381858 202.8
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.