CID 56937898

1-tridecanoyl-2-(5z,8z,11z,14z,17z-eicosapentaenoyl)-3-(4z,7z,10z,13z,16z,19z-docosahexaenoyl)-sn-glycerol

Structural Information

Molecular Formula
C58H90O6
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C58H90O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-32-34-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-35-33-30-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-27,29,31,33-36,40,42-43,45,55H,4-6,9,12-15,18,21-23,28,30,32,37-39,41,44,46-54H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,26-24-,27-25-,31-29-,35-33-,36-34-,43-40-,45-42-/t55-/m1/s1
InChIKey
WYHRJMPEJCJKHV-COOALLDXSA-N
Compound name
[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

882.67377 Da
Monoisotopic Mass

17.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.68105 308.4
[M+Na]+ 905.66299 317.6
[M-H]- 881.66649 298.6
[M+NH4]+ 900.70759 318.7
[M+K]+ 921.63693 322.8
[M+H-H2O]+ 865.67103 308.9
[M+HCOO]- 927.67197 311.5
[M+CH3COO]- 941.68762 310.3
[M+Na-2H]- 903.64844 290.3
[M]+ 882.67322 308.3
[M]- 882.67432 308.3
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.