CID 106961

67906-29-0

Structural Information

Molecular Formula
C22H44O7S
SMILES
CCCCCCCCC(C(CCCCCCCC(=O)OCCOCC)S(=O)(=O)O)O
InChI
InChI=1S/C22H44O7S/c1-3-5-6-7-9-12-15-20(23)21(30(25,26)27)16-13-10-8-11-14-17-22(24)29-19-18-28-4-2/h20-21,23H,3-19H2,1-2H3,(H,25,26,27)
InChIKey
SUFSWEUPLFQNTQ-UHFFFAOYSA-N
Compound name
1-(2-ethoxyethoxy)-10-hydroxy-1-oxooctadecane-9-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.28076 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.28804 212.0
[M+Na]+ 475.26998 224.5
[M+NH4]+ 470.31458 223.1
[M+K]+ 491.24392 219.1
[M-H]- 451.27348 212.2
[M+Na-2H]- 473.25543 206.8
[M]+ 452.28021 218.7
[M]- 452.28131 218.7
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.