CID 131762243

1-erucoyl-2-lignoceroyl-3-a-linolenoyl-glycerol

Structural Information

Molecular Formula
C67H122O6
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C67H122O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-35-37-40-43-46-49-52-55-58-61-67(70)73-64(62-71-65(68)59-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)63-72-66(69)60-57-54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,26-27,29,38,64H,4-8,10-11,13-17,19-20,22-25,28,30-37,39-63H2,1-3H3/b12-9-,21-18-,29-26-,38-27-/t64-/m1/s1
InChIKey
UJRWNGDYXQADRH-HTMXPWPGSA-N
Compound name
[(2S)-1-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1022.92413 Da
Monoisotopic Mass

27.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1023.9314 344.8
[M+Na]+ 1045.9133 348.4
[M-H]- 1021.9169 326.0
[M+NH4]+ 1040.9580 352.9
[M+K]+ 1061.8873 360.6
[M+H-H2O]+ 1005.9214 344.3
[M+HCOO]- 1067.9223 338.9
[M+CH3COO]- 1081.9380 338.7
[M+Na-2H]- 1043.8988 320.4
[M]+ 1022.9236 347.6
[M]- 1022.9247 347.6
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.