CID 131758455

1-lignoceroyl-2-eicsoatetraenoyl-3-nervonoyl-glycerol

Structural Information

Molecular Formula
C71H128O6
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C71H128O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-42-45-48-51-54-57-60-63-69(72)75-66-68(77-71(74)65-62-59-56-53-50-47-44-39-30-27-24-21-18-15-12-9-6-3)67-76-70(73)64-61-58-55-52-49-46-43-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,25,27-28,30,44,47,68H,4-8,10-11,13-17,19-20,22-24,26,29,31-43,45-46,48-67H2,1-3H3/b12-9-,21-18-,28-25-,30-27-,47-44-/t68-/m1/s1
InChIKey
GAAIDNICECUSMY-XOXVVEKXSA-N
Compound name
[(2S)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1076.9711 Da
Monoisotopic Mass

28.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1077.9784 353.3
[M+Na]+ 1099.9603 356.9
[M-H]- 1075.9638 333.9
[M+NH4]+ 1095.0049 361.7
[M+K]+ 1115.9343 370.2
[M+H-H2O]+ 1059.9684 352.7
[M+HCOO]- 1121.9693 347.0
[M+CH3COO]- 1135.9850 347.0
[M+Na-2H]- 1097.9458 328.3
[M]+ 1076.9706 356.7
[M]- 1076.9716 356.7
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.