CID 131761724

1-meadoyl-2-lignoceroyl-3-docosahexaenoyl-glycerol

Structural Information

Molecular Formula
C69H116O6
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C69H116O6/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/h8,11,17,20,26-27,29-30,35,38,40,43-44,47,49,52-53,56,66H,4-7,9-10,12-16,18-19,21-25,28,31-34,36-37,39,41-42,45-46,48,50-51,54-55,57-65H2,1-3H3/b11-8-,20-17-,29-26-,30-27-,38-35-,43-40-,47-44-,52-49-,56-53-/t66-/m0/s1
InChIKey
AKMASGCJZZDXRJ-KFFVDBENSA-N
Compound name
[(2S)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1040.8772 Da
Monoisotopic Mass

25.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1041.8845 341.1
[M+Na]+ 1063.8664 347.4
[M-H]- 1039.8699 325.7
[M+NH4]+ 1058.9110 350.6
[M+K]+ 1079.8404 358.0
[M+H-H2O]+ 1023.8745 340.7
[M+HCOO]- 1085.8754 338.7
[M+CH3COO]- 1099.8911 339.0
[M+Na-2H]- 1061.8519 318.5
[M]+ 1040.8767 343.2
[M]- 1040.8777 343.2
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.