CID 131766329

1-docosapentaenoyl-2-lignoceroyl-3-docosahexaenoyl-glycerol

Structural Information

Molecular Formula
C71H116O6
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C71H116O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-38-41-44-47-50-53-56-59-62-65-71(74)77-68(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)67-76-70(73)64-61-58-55-52-49-46-43-40-37-33-30-27-24-21-18-15-12-9-6-3/h8-9,11-12,17-18,20-21,26-27,29-30,36-37,39-40,45-46,48-49,54,57,68H,4-7,10,13-16,19,22-25,28,31-35,38,41-44,47,50-53,55-56,58-67H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,29-26-,30-27-,39-36-,40-37-,48-45-,49-46-,57-54-/t68-/m1/s1
InChIKey
KUWRZNSODAIGMA-ITURLATHSA-N
Compound name
[(2S)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropan-2-yl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1064.8772 Da
Monoisotopic Mass

24.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1065.8845 343.2
[M+Na]+ 1087.8664 350.4
[M-H]- 1063.8699 328.7
[M+NH4]+ 1082.9110 353.4
[M+K]+ 1103.8404 360.8
[M+H-H2O]+ 1047.8745 342.8
[M+HCOO]- 1109.8754 341.9
[M+CH3COO]- 1123.8911 341.9
[M+Na-2H]- 1085.8519 321.0
[M]+ 1064.8767 345.2
[M]- 1064.8777 345.2
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.