CID 111388

Ricinoleic acid, methyl ester, sulfated, sodium salt

Structural Information

Molecular Formula
C19H38O10S2
SMILES
CCCCCCC(CCC(CCCCCCCC(=O)OC)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C19H38O10S2/c1-3-4-5-9-12-17(28-30(21,22)23)15-16-18(29-31(24,25)26)13-10-7-6-8-11-14-19(20)27-2/h17-18H,3-16H2,1-2H3,(H,21,22,23)(H,24,25,26)
InChIKey
JQPJJDSJUWAWHU-UHFFFAOYSA-N
Compound name
methyl 9,12-disulfooxyoctadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

490.19064 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.19792 216.9
[M+Na]+ 513.17986 217.3
[M-H]- 489.18336 211.6
[M+NH4]+ 508.22446 222.2
[M+K]+ 529.15380 216.1
[M+H-H2O]+ 473.18790 214.1
[M+HCOO]- 535.18884 224.2
[M+CH3COO]- 549.20449 227.0
[M+Na-2H]- 511.16531 204.1
[M]+ 490.19009 221.8
[M]- 490.19119 221.8
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.