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 193.8
[M+Na]+ 403.21249 195.0
[M-H]- 379.21599 188.9
[M+NH4]+ 398.25709 197.1
[M+K]+ 419.18643 190.8
[M+H-H2O]+ 363.22053 186.8
[M+HCOO]- 425.22147 204.6
[M+CH3COO]- 439.23712 212.2
[M+Na-2H]- 401.19794 191.1
[M]+ 380.22272 203.1
[M]- 380.22382 203.1
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