CID 56936882

1,2-di-(6z,9z,12z,15z-octadecatetraenoyl)-3-(8z,11z,14z-eicosatrienoyl)-sn-glycerol

Structural Information

Molecular Formula
C59H92O6
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](COC(=O)CCCC/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/C59H92O6/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/h8-9,11-12,16-21,25-28,30-32,34,36,38-39,41,56H,4-7,10,13-15,22-24,29,33,35,37,40,42-55H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,30-26-,31-27-,34-32-,39-36-,41-38-/t56-/m1/s1
InChIKey
PNXXFPVWBPIWGU-OZWXTLKDSA-N
Compound name
[(2S)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

896.6894 Da
Monoisotopic Mass

18.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 897.69668 316.1
[M+Na]+ 919.67862 319.2
[M+NH4]+ 914.72322 318.2
[M+K]+ 935.65256 322.4
[M-H]- 895.68212 304.4
[M+Na-2H]- 917.66407 312.7
[M]+ 896.68885 314.7
[M]- 896.68995 314.7
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.