CID 131756503

Chebi:185447

Structural Information

Molecular Formula
C55H108O5
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C55H108O5/c1-4-7-10-13-16-19-22-24-26-28-29-31-34-36-39-42-45-48-54(56)59-52-53(60-55(57)49-46-43-40-37-33-21-18-15-12-9-6-3)51-58-50-47-44-41-38-35-32-30-27-25-23-20-17-14-11-8-5-2/h53H,4-52H2,1-3H3/t53-/m1/s1
InChIKey
QQSPRUUJMSRQBL-IONAWPRUSA-N
Compound name
[(2R)-3-octadecoxy-2-tetradecanoyloxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

848.8197 Da
Monoisotopic Mass

24.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.82698 321.7
[M+Na]+ 871.80892 320.2
[M+NH4]+ 866.85352 322.6
[M+K]+ 887.78286 323.9
[M-H]- 847.81242 300.5
[M+Na-2H]- 869.79437 314.4
[M]+ 848.81915 316.6
[M]- 848.82025 316.6
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.