CID 131758179

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

Structural Information

Molecular Formula
C69H124O6
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C69H124O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-38-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-39-35-32-29-26-23-20-17-14-11-8-5-2/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
QTXCBJZHCVRPBB-NHQYQYQFSA-N
Compound name
[(2S)-2-[(Z)-docos-13-enoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] 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 357.2
[M+Na]+ 1071.9290 356.7
[M+NH4]+ 1066.9736 358.9
[M+K]+ 1087.9030 362.6
[M-H]- 1047.9325 337.7
[M+Na-2H]- 1069.9145 348.3
[M]+ 1048.9393 353.4
[M]- 1048.9403 353.4
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.