CID 137323900

1,3-(8r,9r-epoxy-octadec-13z,15z-dien-4,6-diynoyl)-2-(9z-octadecanoyl)-sn-glycerol

Structural Information

Molecular Formula
C56H78O8
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCC#CC#C[C@@H]1[C@H](O1)CCC/C=C\C=C/CC)OC(=O)CCC#CC#C[C@@H]2[C@H](O2)CCC/C=C\C=C/CC
InChI
InChI=1S/C56H78O8/c1-4-7-10-13-16-17-18-19-20-21-22-23-26-29-39-46-54(58)63-56(64-55(59)47-40-33-31-37-44-52-50(62-52)42-35-28-25-15-12-9-6-3)48-60-53(57)45-38-32-30-36-43-51-49(61-51)41-34-27-24-14-11-8-5-2/h8-9,11-12,14-15,19-20,24-25,49-52,56H,4-7,10,13,16-18,21-23,26-29,34-35,38-42,45-48H2,1-3H3/b11-8-,12-9-,20-19-,24-14-,25-15-/t49-,50-,51-,52-,56-/m1/s1
InChIKey
GQEHAGYNPDQZLJ-AYLOMLNLSA-N
Compound name
[(1R)-1,2-bis[7-[(2R,3R)-3-[(4Z,6Z)-nona-4,6-dienyl]oxiran-2-yl]hepta-4,6-diynoyloxy]ethyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

878.56964 Da
Monoisotopic Mass

14.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.57692 355.1
[M+Na]+ 901.55886 356.9
[M-H]- 877.56236 353.9
[M+NH4]+ 896.60346 356.9
[M+K]+ 917.53280 357.3
[M+H-H2O]+ 861.56690 356.0
[M+HCOO]- 923.56784 357.3
[M+CH3COO]- 937.58349 261.5
[M+Na-2H]- 899.54431 352.9
[M]+ 878.56909 357.3
[M]- 878.57019 357.3
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.