CID 106906

Sodium methyl 10-(sulfooxy)stearate

Structural Information

Molecular Formula
C19H38O6S
SMILES
CCCCCCCCC(CCCCCCCCC(=O)OC)OS(=O)(=O)O
InChI
InChI=1S/C19H38O6S/c1-3-4-5-6-9-12-15-18(25-26(21,22)23)16-13-10-7-8-11-14-17-19(20)24-2/h18H,3-17H2,1-2H3,(H,21,22,23)
InChIKey
ZBPQUYRDQGTODY-UHFFFAOYSA-N
Compound name
methyl 10-sulfooxyoctadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

394.23892 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.24620 198.7
[M+Na]+ 417.22814 199.8
[M-H]- 393.23164 195.2
[M+NH4]+ 412.27274 206.3
[M+K]+ 433.20208 196.8
[M+H-H2O]+ 377.23618 191.5
[M+HCOO]- 439.23712 214.8
[M+CH3COO]- 453.25277 217.6
[M+Na-2H]- 415.21359 194.9
[M]+ 394.23837 209.6
[M]- 394.23947 209.6
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.