CID 131756611

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

Structural Information

Molecular Formula
C63H116O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C63H116O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-39-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,34,60H,4-8,10-11,13-17,19-20,22-26,28-33,35-59H2,1-3H3/b12-9-,21-18-,34-27-/t60-/m1/s1
InChIKey
UXLOFYOLOKXYAP-SRUIGVKTSA-N
Compound name
[(2S)-1-icosanoyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

968.8772 Da
Monoisotopic Mass

26.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 969.88448 342.7
[M+Na]+ 991.86642 341.9
[M+NH4]+ 986.91102 344.6
[M+K]+ 1007.8404 346.9
[M-H]- 967.86992 323.6
[M+Na-2H]- 989.85187 334.8
[M]+ 968.87665 338.7
[M]- 968.87775 338.7
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.