CID 131760213

1-vaccenoyl-2-g-linolenoyl-3-eicosadienoyl-glycerol

Structural Information

Molecular Formula
C59H102O6
SMILES
CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C59H102O6/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/h16,18-21,23,25,27-28,31,38,41,56H,4-15,17,22,24,26,29-30,32-37,39-40,42-55H2,1-3H3/b19-16-,21-18-,23-20-,28-25-,31-27-,41-38-/t56-/m0/s1
InChIKey
HZEPHCCZPCXNPB-KJVRDHGESA-N
Compound name
[(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

906.76764 Da
Monoisotopic Mass

21.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 907.77492 325.3
[M+Na]+ 929.75686 326.2
[M+NH4]+ 924.80146 327.3
[M+K]+ 945.73080 330.1
[M-H]- 905.76036 309.8
[M+Na-2H]- 927.74231 319.9
[M]+ 906.76709 322.4
[M]- 906.76819 322.4
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.