CID 56938116

1-tetradecanoyl-2-(9z,12z-heptadecadienoyl)-3-eicosanoyl-sn-glycerol

Structural Information

Molecular Formula
C54H100O6
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C54H100O6/c1-4-7-10-13-16-19-22-24-26-27-28-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-25-23-20-17-14-11-8-5-2/h14,17,23,25,51H,4-13,15-16,18-22,24,26-50H2,1-3H3/b17-14-,25-23-/t51-/m1/s1
InChIKey
UBKTYJJQTKKQGE-KWKNBBNNSA-N
Compound name
[(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-tetradecanoyloxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

844.752 Da
Monoisotopic Mass

21.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.75928 311.8
[M+Na]+ 867.74122 316.2
[M-H]- 843.74472 296.0
[M+NH4]+ 862.78582 319.2
[M+K]+ 883.71516 324.1
[M+H-H2O]+ 827.74926 312.3
[M+HCOO]- 889.75020 308.8
[M+CH3COO]- 903.76585 309.5
[M+Na-2H]- 865.72667 290.8
[M]+ 844.75145 313.2
[M]- 844.75255 313.2
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.