CID 131757075

Tracylglycerol(20:0/18:4/18:0)

Structural Information

Molecular Formula
C59H108O5
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C59H108O5/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-58(60)63-56-57(55-62-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)64-59(61)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3/h9,12,18,21,27,31,38,41,57H,4-8,10-11,13-17,19-20,22-26,28-30,32-37,39-40,42-56H2,1-3H3/b12-9-,21-18-,31-27-,41-38-/t57-/m1/s1
InChIKey
MIIMNXONBBKAGJ-CIALLUTGSA-N
Compound name
[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

896.8197 Da
Monoisotopic Mass

23.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 897.82698 322.2
[M+Na]+ 919.80892 326.4
[M-H]- 895.81242 303.1
[M+NH4]+ 914.85352 327.5
[M+K]+ 935.78286 335.4
[M+H-H2O]+ 879.81696 321.5
[M+HCOO]- 941.81790 320.6
[M+CH3COO]- 955.83355 319.1
[M+Na-2H]- 917.79437 299.6
[M]+ 896.81915 323.1
[M]- 896.82025 323.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.