CID 131757041

1-arachidonyl-2-a-linolenoyl-3-eicosenoyl-glycerol

Structural Information

Molecular Formula
C61H110O6
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C61H110O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-58(67-61(64)55-52-49-46-43-40-37-32-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,25,27-28,32,58H,4-8,10-11,13-17,19-20,22-24,26,29-31,33-57H2,1-3H3/b12-9-,21-18-,28-25-,32-27-/t58-/m1/s1
InChIKey
XGCJOJLDYHICIU-VSVWVITESA-N
Compound name
[(2S)-3-[(Z)-icos-11-enoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

938.83026 Da
Monoisotopic Mass

24.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 939.83754 335.0
[M+Na]+ 961.81948 334.8
[M+NH4]+ 956.86408 337.0
[M+K]+ 977.79342 339.4
[M-H]- 937.82298 317.3
[M+Na-2H]- 959.80493 328.1
[M]+ 938.82971 331.4
[M]- 938.83081 331.4
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.