CID 131756572

1-arachidonyl-2-stearoyl-3-stearidonoyl-glycerol

Structural Information

Molecular Formula
C59H106O6
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C59H106O6/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/h8,11,17,20,26,30,36,39,56H,4-7,9-10,12-16,18-19,21-25,27-29,31-35,37-38,40-55H2,1-3H3/b11-8-,20-17-,30-26-,39-36-/t56-/m1/s1
InChIKey
IKXRJTRQICNTFC-UWSLNTEVSA-N
Compound name
[(2S)-2-octadecanoyloxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

910.79895 Da
Monoisotopic Mass

23.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 911.80623 328.9
[M+Na]+ 933.78817 328.9
[M+NH4]+ 928.83277 330.9
[M+K]+ 949.76211 333.0
[M-H]- 909.79167 311.8
[M+Na-2H]- 931.77362 322.6
[M]+ 910.79840 325.4
[M]- 910.79950 325.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.