CID 56937548

1-tridecanoyl-2-pentadecanoyl-3-(4z,7z,10z,13z,16z,19z-docosahexaenoyl)-sn-glycerol

Structural Information

Molecular Formula
C53H90O6
SMILES
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C53H90O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-30-32-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-31-23-20-17-14-11-8-5-2/h7,10,16,19,24-25,27-28,30,32,37,40,50H,4-6,8-9,11-15,17-18,20-23,26,29,31,33-36,38-39,41-49H2,1-3H3/b10-7-,19-16-,25-24-,28-27-,32-30-,40-37-/t50-/m1/s1
InChIKey
AFXBJKRJFKOCSM-DDMCWNIKSA-N
Compound name
[(2R)-2-pentadecanoyloxy-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

822.67377 Da
Monoisotopic Mass

18.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.68105 301.2
[M+Na]+ 845.66299 308.2
[M-H]- 821.66649 289.1
[M+NH4]+ 840.70759 309.9
[M+K]+ 861.63693 313.8
[M+H-H2O]+ 805.67103 302.0
[M+HCOO]- 867.67197 301.9
[M+CH3COO]- 881.68762 302.8
[M+Na-2H]- 843.64844 282.6
[M]+ 822.67322 301.7
[M]- 822.67432 301.7
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.