CID 131762245

1-erucoyl-2-lignoceroyl-3-eicsoatetraenoyl-glycerol

Structural Information

Molecular Formula
C69H124O6
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C69H124O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-39-42-45-48-51-54-57-60-63-69(72)75-66(64-73-67(70)61-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,26-27,29-30,40,43,66H,4-8,10-11,13-17,19-20,22-25,28,31-39,41-42,44-65H2,1-3H3/b12-9-,21-18-,29-26-,30-27-,43-40-/t66-/m1/s1
InChIKey
ABNXQJKRRKPJNY-NHQYQYQFSA-N
Compound name
[(2S)-1-[(Z)-docos-13-enoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1048.9398 Da
Monoisotopic Mass

27.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1049.9471 348.1
[M+Na]+ 1071.9290 352.0
[M-H]- 1047.9325 329.4
[M+NH4]+ 1066.9736 356.5
[M+K]+ 1087.9030 364.5
[M+H-H2O]+ 1031.9371 347.6
[M+HCOO]- 1093.9380 342.5
[M+CH3COO]- 1107.9537 342.5
[M+Na-2H]- 1069.9145 323.7
[M]+ 1048.9393 351.1
[M]- 1048.9403 351.1
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.