CID 22833298

101-34-8

Structural Information

Molecular Formula
C63H110O12
SMILES
CCCCCC[C@@H](OC(=O)C)C/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C[C@H](OC(=O)C)CCCCCC)COC(=O)CCCCCCC/C=C\C[C@H](OC(=O)C)CCCCCC
InChI
InChI=1S/C63H110O12/c1-7-10-13-34-43-57(72-54(4)64)46-37-28-22-16-19-25-31-40-49-61(67)70-52-60(75-63(69)51-42-33-27-21-18-24-30-39-48-59(74-56(6)66)45-36-15-12-9-3)53-71-62(68)50-41-32-26-20-17-23-29-38-47-58(73-55(5)65)44-35-14-11-8-2/h28-30,37-39,57-60H,7-27,31-36,40-53H2,1-6H3/b37-28-,38-29-,39-30-/t57-,58-,59-/m1/s1
InChIKey
RIXCYAQOGLLEIU-UINBUCCLSA-N
Compound name
2,3-bis[[(Z,12R)-12-acetyloxyoctadec-9-enoyl]oxy]propyl (Z,12R)-12-acetyloxyoctadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

751
Patents

1058.7997 Da
Monoisotopic Mass

19.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1059.8070 358.1
[M+Na]+ 1081.7889 356.1
[M+NH4]+ 1076.8335 367.7
[M+K]+ 1097.7629 363.5
[M-H]- 1057.7924 351.2
[M+Na-2H]- 1079.7744 352.9
[M]+ 1058.7992 358.4
[M]- 1058.8002 358.4
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

patents stripe