CID 56937806

1-tridecanoyl-2-(6z,9z,12z,15z-octadecatetraenoyl)-3-(4z,7z,10z,13z,16z,19z-docosahexaenoyl)-sn-glycerol

Structural Information

Molecular Formula
C56H88O6
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)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C56H88O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-33-30-25-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-26,28-30,32,34-35,38,40,43,53H,4-6,9,12-15,18,21-23,27,31,33,36-37,39,41-42,44-52H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,26-24-,29-28-,30-25-,34-32-,38-35-,43-40-/t53-/m1/s1
InChIKey
CZLLCVJCCWYWEN-HEEQSJJFSA-N
Compound name
[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]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

856.6581 Da
Monoisotopic Mass

17.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.66538 304.0
[M+Na]+ 879.64732 312.9
[M-H]- 855.65082 294.1
[M+NH4]+ 874.69192 313.9
[M+K]+ 895.62126 317.8
[M+H-H2O]+ 839.65536 304.6
[M+HCOO]- 901.65630 307.0
[M+CH3COO]- 915.67195 306.2
[M+Na-2H]- 877.63277 286.1
[M]+ 856.65755 303.9
[M]- 856.65865 303.9
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.