CID 131766023

Tracylglycerol(18:4/18:4/20:5)

Structural Information

Molecular Formula
C59H88O6
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C59H88O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-28,30-32,34,36,38-41,43,56H,4-6,13-15,22-24,29,33,35,37,42,44-55H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,30-26-,31-27-,34-32-,39-36-,41-38-,43-40-/t56-/m0/s1
InChIKey
WQKMYDTWATUDSH-QNFKDGTCSA-N
Compound name
[(2S)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

892.6581 Da
Monoisotopic Mass

16.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.66538 312.3
[M+Na]+ 915.64732 316.3
[M+NH4]+ 910.69192 314.5
[M+K]+ 931.62126 319.1
[M-H]- 891.65082 302.2
[M+Na-2H]- 913.63277 309.7
[M]+ 892.65755 311.4
[M]- 892.65865 311.4
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.