CID 131759972

1-vaccenoyl-2-arachidonyl-3-stearidonoyl-glycerol

Structural Information

Molecular Formula
C59H104O6
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C59H104O6/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h8,11,17,20-21,24,26,30,36,39,56H,4-7,9-10,12-16,18-19,22-23,25,27-29,31-35,37-38,40-55H2,1-3H3/b11-8-,20-17-,24-21-,30-26-,39-36-/t56-/m1/s1
InChIKey
JYKDXPJYONKEDO-ZCTRBFMXSA-N
Compound name
[(2S)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

908.78326 Da
Monoisotopic Mass

22.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.79054 327.1
[M+Na]+ 931.77248 327.6
[M+NH4]+ 926.81708 329.1
[M+K]+ 947.74642 331.6
[M-H]- 907.77598 310.8
[M+Na-2H]- 929.75793 321.2
[M]+ 908.78271 323.9
[M]- 908.78381 323.9
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.