CID 131758509

1-lignoceroyl-2-docosapentaenoyl-3-docosadienoyl-glycerol

Structural Information

Molecular Formula
C71H124O6
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C71H124O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-38-40-43-46-49-52-55-58-61-64-70(73)76-67-68(77-71(74)65-62-59-56-53-50-47-44-41-37-33-30-27-24-21-18-15-12-9-6-3)66-75-69(72)63-60-57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-21,26-27,29-30,37,41,47,50,68H,4-8,10-11,13-16,19,22-25,28,31-36,38-40,42-46,48-49,51-67H2,1-3H3/b12-9-,20-17-,21-18-,29-26-,30-27-,41-37-,50-47-/t68-/m1/s1
InChIKey
AVHFZGVJGQWFNF-DCXLHNHHSA-N
Compound name
[(2S)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1072.9398 Da
Monoisotopic Mass

27.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1073.9471 349.6
[M+Na]+ 1095.9290 354.4
[M-H]- 1071.9325 331.8
[M+NH4]+ 1090.9736 358.6
[M+K]+ 1111.9030 366.7
[M+H-H2O]+ 1055.9371 349.0
[M+HCOO]- 1117.9380 344.9
[M+CH3COO]- 1131.9537 345.3
[M+Na-2H]- 1093.9145 325.5
[M]+ 1072.9393 352.5
[M]- 1072.9403 352.5
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.