CID 131756293

Tg(18:0/18:3(9z,12z,15z)/20:0)

Structural Information

Molecular Formula
C59H108O6
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C59H108O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,31,56H,4-8,10-11,13-17,19-20,22-26,28-30,32-55H2,1-3H3/b12-9-,21-18-,31-27-/t56-/m0/s1
InChIKey
LRPIOHQFJKCDKW-OYNNRJQSSA-N
Compound name
[(2S)-3-octadecanoyloxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

912.8146 Da
Monoisotopic Mass

24.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 913.82188 330.6
[M+Na]+ 935.80382 330.2
[M+NH4]+ 930.84842 332.6
[M+K]+ 951.77776 334.5
[M-H]- 911.80732 312.8
[M+Na-2H]- 933.78927 324.0
[M]+ 912.81405 326.9
[M]- 912.81515 326.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.