CID 22245495

(sulfooxy)stearic acid sodium salt

Structural Information

Molecular Formula
C18H36O6S
SMILES
C(CCCCCCCCC(=O)O)CCCCCCCCOS(=O)(=O)O
InChI
InChI=1S/C18H36O6S/c19-18(20)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-24-25(21,22)23/h1-17H2,(H,19,20)(H,21,22,23)
InChIKey
QVLUVLOEJILSSD-UHFFFAOYSA-N
Compound name
18-sulfooxyoctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

380.22327 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.23055 194.3
[M+Na]+ 403.21249 198.0
[M+NH4]+ 398.25709 204.6
[M+K]+ 419.18643 192.0
[M-H]- 379.21599 188.6
[M+Na-2H]- 401.19794 190.9
[M]+ 380.22272 193.0
[M]- 380.22382 193.0
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

patents stripe