CID 131765794

1-a-linolenoyl-2-g-linolenoyl-3-docosahexaenoyl-glycerol

Structural Information

Molecular Formula
C61H94O6
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H](COC(=O)CCCCCCC/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/C61H94O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-28,30-33,36,39-40,43,45,48,58H,4-6,9,12-15,22-24,29,34-35,37-38,41-42,44,46-47,49-57H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,21-18-,28-25-,31-30-,32-26-,33-27-,39-36-,43-40-,48-45-/t58-/m0/s1
InChIKey
PNJGQIZIPQMANX-PISWDLSESA-N
Compound name
[(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

922.705 Da
Monoisotopic Mass

18.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 923.71228 320.8
[M+Na]+ 945.69422 324.1
[M+NH4]+ 940.73882 322.9
[M+K]+ 961.66816 327.5
[M-H]- 921.69772 309.3
[M+Na-2H]- 943.67967 317.2
[M]+ 922.70445 319.5
[M]- 922.70555 319.5
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.