CID 131765747

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

Structural Information

Molecular Formula
C59H94O6
SMILES
CCCCCC/C=C\CCCCCCCC(=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/C59H94O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-35-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-33-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-34-31-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-21,24-27,29-31,35,37,43,46,56H,4-6,9,12-15,18,22-23,28,32-34,36,38-42,44-45,47-55H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,24-21-,27-25-,30-29-,31-26-,37-35-,46-43-/t56-/m0/s1
InChIKey
SJKXTSGETPDHSV-NNWBFJKBSA-N
Compound name
[(2S)-2-[(Z)-hexadec-9-enoyl]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

898.705 Da
Monoisotopic Mass

18.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.71228 312.6
[M+Na]+ 921.69422 321.0
[M-H]- 897.69772 301.5
[M+NH4]+ 916.73882 322.5
[M+K]+ 937.66816 327.1
[M+H-H2O]+ 881.70226 313.0
[M+HCOO]- 943.70320 314.5
[M+CH3COO]- 957.71885 313.8
[M+Na-2H]- 919.67967 293.7
[M]+ 898.70445 312.8
[M]- 898.70555 312.8
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.