CID 56937691

1-tridecanoyl-2-(9z,12z-heptadecadienoyl)-3-(13z,16z-docosadienoyl)-sn-glycerol

Structural Information

Molecular Formula
C55H98O6
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-32-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-25-23-20-17-14-11-8-5-2/h14,16-17,19,23-26,52H,4-13,15,18,20-22,27-51H2,1-3H3/b17-14-,19-16-,25-23-,26-24-/t52-/m1/s1
InChIKey
WQLYUTVLHZUTCD-KTQUBCQDSA-N
Compound name
[(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-tridecanoyloxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

854.7363 Da
Monoisotopic Mass

20.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.74358 310.8
[M+Na]+ 877.72552 316.2
[M-H]- 853.72902 296.3
[M+NH4]+ 872.77012 318.8
[M+K]+ 893.69946 323.6
[M+H-H2O]+ 837.73356 311.3
[M+HCOO]- 899.73450 309.1
[M+CH3COO]- 913.75015 309.9
[M+Na-2H]- 875.71097 290.4
[M]+ 854.73575 311.9
[M]- 854.73685 311.9
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.