CID 91820321

Tri-acyl estolide

Structural Information

Molecular Formula
C57H102O9
SMILES
C(CCCCO)CCC/C=C\CCCCCCCC(=O)OCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\C/C=C\CCCCCO
InChI
InChI=1S/C57H102O9/c58-49-43-37-31-25-19-13-7-1-4-10-16-22-28-34-40-46-55(61)64-51-45-39-33-27-21-15-9-3-6-11-17-23-29-35-41-47-56(62)65-53-54(52-60)66-57(63)48-42-36-30-24-18-12-5-2-8-14-20-26-32-38-44-50-59/h1-6,14,20,54,58-60H,7-13,15-19,21-53H2/b4-1-,5-2-,6-3-,20-14-/t54-/m0/s1
InChIKey
ZQPBAVRTRJHDII-USITZPDMSA-N
Compound name
[(Z)-18-[(2S)-3-hydroxy-2-[(9Z,12Z)-18-hydroxyoctadeca-9,12-dienoyl]oxypropoxy]-18-oxooctadec-9-enyl] (Z)-18-hydroxyoctadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

930.7524 Da
Monoisotopic Mass

16.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 931.75968 320.3
[M+Na]+ 953.74162 320.7
[M-H]- 929.74512 305.6
[M+NH4]+ 948.78622 323.6
[M+K]+ 969.71556 328.8
[M+H-H2O]+ 913.74966 317.5
[M+HCOO]- 975.75060 312.6
[M+CH3COO]- 989.76625 312.7
[M+Na-2H]- 951.72707 296.0
[M]+ 930.75185 319.7
[M]- 930.75295 319.7
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.