CID 6441726

67919-46-4

Structural Information

Molecular Formula
C57H104O18S3
SMILES
CCCCCCC(OS(=O)(=O)O)C/C=C/CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/CC(OS(=O)(=O)O)CCCCCC)COC(=O)CCCCCCC/C=C/CC(OS(=O)(=O)O)CCCCCC
InChI
InChI=1S/C57H104O18S3/c1-4-7-10-31-40-51(73-76(61,62)63)43-34-25-19-13-16-22-28-37-46-55(58)70-49-54(72-57(60)48-39-30-24-18-15-21-27-36-45-53(75-78(67,68)69)42-33-12-9-6-3)50-71-56(59)47-38-29-23-17-14-20-26-35-44-52(74-77(64,65)66)41-32-11-8-5-2/h25-27,34-36,51-54H,4-24,28-33,37-50H2,1-3H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)/b34-25+,35-26+,36-27+
InChIKey
OHUUDLZYGDRPRB-GXCCKLQBSA-N
Compound name
2,3-bis[[(E)-12-sulfooxyoctadec-9-enoyl]oxy]propyl (E)-12-sulfooxyoctadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1172.6384 Da
Monoisotopic Mass

16.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1173.6457 346.2
[M+Na]+ 1195.6276 351.6
[M+NH4]+ 1190.6722 357.4
[M+K]+ 1211.6016 350.3
[M-H]- 1171.6311 343.9
[M+Na-2H]- 1193.6131 344.4
[M]+ 1172.6379 349.3
[M]- 1172.6389 349.3
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.