CID 131755020

Tg(16:0/18:0/18:3(6z,9z,12z))

Structural Information

Molecular Formula
C55H100O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,33,36,52H,4-15,17-18,20-24,26,28-32,34-35,37-51H2,1-3H3/b19-16-,27-25-,36-33-/t52-/m0/s1
InChIKey
SHZPWJWHCSZOEX-IKMPBALGSA-N
Compound name
[(2S)-1-hexadecanoyloxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

856.752 Da
Monoisotopic Mass

21.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.75928 318.2
[M+Na]+ 879.74122 318.1
[M+NH4]+ 874.78582 320.3
[M+K]+ 895.71516 321.7
[M-H]- 855.74472 301.6
[M+Na-2H]- 877.72667 312.8
[M]+ 856.75145 314.8
[M]- 856.75255 314.8
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.