CID 56937520

1-tridecanoyl-2-(9z-tetradecenoyl)-3-(4z,7z,10z,13z,16z,19z-docosahexaenoyl)-sn-glycerol

Structural Information

Molecular Formula
C52H86O6
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)CCCCCCC/C=C\CCCC
InChI
InChI=1S/C52H86O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-31-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-30-20-17-14-11-8-5-2/h7,10,14,16-17,19,23-24,26-27,29,31,36,39,49H,4-6,8-9,11-13,15,18,20-22,25,28,30,32-35,37-38,40-48H2,1-3H3/b10-7-,17-14-,19-16-,24-23-,27-26-,31-29-,39-36-/t49-/m1/s1
InChIKey
CKHKZUMZJBUDKH-INZBXMMGSA-N
Compound name
[(2R)-2-[(Z)-tetradec-9-enoyl]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

806.64246 Da
Monoisotopic Mass

17.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.64974 296.6
[M+Na]+ 829.63168 304.3
[M-H]- 805.63518 285.6
[M+NH4]+ 824.67628 305.6
[M+K]+ 845.60562 309.0
[M+H-H2O]+ 789.63972 297.4
[M+HCOO]- 851.64066 298.5
[M+CH3COO]- 865.65631 299.1
[M+Na-2H]- 827.61713 278.7
[M]+ 806.64191 296.7
[M]- 806.64301 296.7
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.