CID 101574

9-(sulfooxy)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
2
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]+ 381.23055 193.9
[M+Na]+ 403.21249 197.3
[M+NH4]+ 398.25709 205.4
[M+K]+ 419.18643 192.1
[M-H]- 379.21599 188.0
[M+Na-2H]- 401.19794 190.2
[M]+ 380.22272 192.5
[M]- 380.22382 192.5
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.