CID 137323903

1,3-(8r,9r-epoxy-octadec-13z,15z-dien-4,6-diynoyl)-2-(11e-octadecen-9-ynoyl)-sn-glycerol

Structural Information

Molecular Formula
C56H74O8
SMILES
CCCCCC/C=C/C#CCCCCCCCC(=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/C56H74O8/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/h8-9,11-12,14-15,17-18,24-25,49-52,56H,4-7,10,13,16,21-23,26-29,34-35,38-42,45-48H2,1-3H3/b11-8-,12-9-,18-17+,24-14-,25-15-/t49-,50-,51-,52-,56-/m1/s1
InChIKey
FKABAPOCBDYCJJ-XXVPFHSGSA-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] (E)-octadec-11-en-9-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

874.5384 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.54568 359.4
[M+Na]+ 897.52762 360.0
[M-H]- 873.53112 358.9
[M+NH4]+ 892.57222 360.0
[M+K]+ 913.50156 360.2
[M+H-H2O]+ 857.53566 359.7
[M+HCOO]- 919.53660 360.2
[M+CH3COO]- 933.55225 256.8
[M+Na-2H]- 895.51307 358.6
[M]+ 874.53785 360.1
[M]- 874.53895 360.1
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.