CID 131755861

1-stearoyl-2-lignoceroyl-3-meadoyl-glycerol

Structural Information

Molecular Formula
C65H120O6
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
InChI
InChI=1S/C65H120O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-35-38-41-44-47-50-53-56-59-65(68)71-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-37-34-29-26-23-20-17-14-11-8-5-2/h26,29,37,40,46,49,62H,4-25,27-28,30-36,38-39,41-45,47-48,50-61H2,1-3H3/b29-26-,40-37-,49-46-/t62-/m0/s1
InChIKey
HZBWDIBTUWFOFQ-QMEXHXJUSA-N
Compound name
[(2S)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecanoyloxypropan-2-yl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

996.9085 Da
Monoisotopic Mass

27.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 997.91578 348.6
[M+Na]+ 1019.8977 347.6
[M+NH4]+ 1014.9423 350.4
[M+K]+ 1035.8717 353.0
[M-H]- 995.90122 328.9
[M+Na-2H]- 1017.8832 340.1
[M]+ 996.90795 344.5
[M]- 996.90905 344.5
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.