CID 167077

14356-65-1

Structural Information

Molecular Formula
C57H110O18S3
SMILES
CCCCCCCCC(CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC(CCCCCCCC)OS(=O)(=O)O)OC(=O)CCCCCCCCC(CCCCCCCC)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C57H110O18S3/c1-4-7-10-13-22-31-40-51(73-76(61,62)63)43-34-25-16-19-28-37-46-55(58)70-49-54(72-57(60)48-39-30-21-18-27-36-45-53(75-78(67,68)69)42-33-24-15-12-9-6-3)50-71-56(59)47-38-29-20-17-26-35-44-52(74-77(64,65)66)41-32-23-14-11-8-5-2/h51-54H,4-50H2,1-3H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)
InChIKey
CEGLLZGZADDAJL-UHFFFAOYSA-N
Compound name
2,3-bis(10-sulfooxyoctadecanoyloxy)propyl 10-sulfooxyoctadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1178.6854 Da
Monoisotopic Mass

18.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1179.6927 350.5
[M+Na]+ 1201.6746 354.7
[M+NH4]+ 1196.7192 361.5
[M+K]+ 1217.6486 353.9
[M-H]- 1177.6781 346.1
[M+Na-2H]- 1199.6601 347.6
[M]+ 1178.6849 352.8
[M]- 1178.6859 352.8
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.