CID 131765843

1-a-linolenoyl-2-stearidonoyl-3-stearyl-glycerol

Structural Information

Molecular Formula
C57H98O5
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C57H98O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60-53-55(62-57(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-61-56(58)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-27,29-30,36,39,55H,4-7,10,13-16,19,22-25,28,31-35,37-38,40-54H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,29-26-,30-27-,39-36-/t55-/m1/s1
InChIKey
PXRKHRNKYJCMOC-CQUQFHIBSA-N
Compound name
[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

862.74146 Da
Monoisotopic Mass

20.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.74874 310.6
[M+Na]+ 885.73068 316.9
[M-H]- 861.73418 294.8
[M+NH4]+ 880.77528 316.8
[M+K]+ 901.70462 323.7
[M+H-H2O]+ 845.73872 310.2
[M+HCOO]- 907.73966 312.3
[M+CH3COO]- 921.75531 311.1
[M+Na-2H]- 883.71613 290.2
[M]+ 862.74091 310.7
[M]- 862.74201 310.7
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.