CID 131756221

1-stearoyl-2-docosadienoyl-3-meadoyl-glycerol

Structural Information

Molecular Formula
C63H112O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C63H112O6/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/h16,19,25-26,28-29,35,38,44,47,60H,4-15,17-18,20-24,27,30-34,36-37,39-43,45-46,48-59H2,1-3H3/b19-16-,28-25-,29-26-,38-35-,47-44-/t60-/m0/s1
InChIKey
IDAQDJPLYHWOKS-NHIUTETASA-N
Compound name
[(2S)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

964.8459 Da
Monoisotopic Mass

24.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 965.85318 339.4
[M+Na]+ 987.83512 339.5
[M+NH4]+ 982.87972 341.3
[M+K]+ 1003.8091 344.3
[M-H]- 963.83862 321.8
[M+Na-2H]- 985.82057 332.3
[M]+ 964.84535 336.0
[M]- 964.84645 336.0
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.