CID 91820299

Tetra-acyl estolide

Structural Information

Molecular Formula
C75H132O11
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\CCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCCO
InChI
InChI=1S/C75H132O11/c76-65-57-49-41-33-25-17-9-1-5-13-21-29-37-45-53-61-72(79)83-67-59-51-43-35-27-19-11-3-7-15-23-31-39-47-55-63-74(81)85-70-71(69-78)86-75(82)64-56-48-40-32-24-16-8-4-12-20-28-36-44-52-60-68-84-73(80)62-54-46-38-30-22-14-6-2-10-18-26-34-42-50-58-66-77/h1-8,18,20,26,28,71,76-78H,9-17,19,21-25,27,29-70H2/b5-1-,6-2-,7-3-,8-4-,26-18-,28-20-/t71-/m0/s1
InChIKey
BKCYEXYNNMDIJI-PNCSVTASSA-N
Compound name
[(Z)-18-[(2S)-3-hydroxy-2-[(9Z,12Z)-18-[(9Z,12Z)-18-hydroxyoctadeca-9,12-dienoyl]oxyoctadeca-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

1208.9769 Da
Monoisotopic Mass

22.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1209.9842 369.2
[M+Na]+ 1231.9661 368.3
[M-H]- 1207.9696 353.3
[M+NH4]+ 1227.0107 376.7
[M+K]+ 1247.9401 382.2
[M+H-H2O]+ 1191.9742 366.3
[M+HCOO]- 1253.9751 355.3
[M+CH3COO]- 1267.9908 353.5
[M+Na-2H]- 1229.9516 340.8
[M]+ 1208.9764 374.6
[M]- 1208.9774 374.6
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.