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 374.5
[M+Na]+ 1201.6746 365.5
[M-H]- 1177.6781 367.1
[M+NH4]+ 1196.7192 389.0
[M+K]+ 1217.6486 380.5
[M+H-H2O]+ 1161.6827 367.7
[M+HCOO]- 1223.6836 357.0
[M+CH3COO]- 1237.6993 329.1
[M+Na-2H]- 1199.6601 346.0
[M]+ 1178.6849 393.6
[M]- 1178.6859 393.6
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.