CID 131756093

Tg(18:0/18:2(9z,12z)/18:3(6z,9z,12z))

Structural Information

Molecular Formula
C57H100O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,18-19,21,25,27-28,30,34,37,54H,4-15,17,20,22-24,26,29,31-33,35-36,38-53H2,1-3H3/b19-16-,21-18-,28-25-,30-27-,37-34-/t54-/m1/s1
InChIKey
FOOVNYMOCOZYCS-FEJMAITCSA-N
Compound name
[(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

880.752 Da
Monoisotopic Mass

21.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.75928 320.8
[M+Na]+ 903.74122 321.5
[M+NH4]+ 898.78582 322.8
[M+K]+ 919.71516 325.1
[M-H]- 879.74472 305.1
[M+Na-2H]- 901.72667 315.6
[M]+ 880.75145 317.8
[M]- 880.75255 317.8
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.