CID 9544551

1-octadecanoyl-2,3-dieicosanoyl-sn-glycerol

Structural Information

Molecular Formula
C61H118O6
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C61H118O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h58H,4-57H2,1-3H3/t58-/m1/s1
InChIKey
JWFYUJLOEJEIEC-QPUWJJAWSA-N
Compound name
[(2R)-2-icosanoyloxy-3-octadecanoyloxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

946.8928 Da
Monoisotopic Mass

27.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 947.90008 336.9
[M+Na]+ 969.88202 338.9
[M-H]- 945.88552 316.9
[M+NH4]+ 964.92662 343.7
[M+K]+ 985.85596 350.6
[M+H-H2O]+ 929.89006 336.6
[M+HCOO]- 991.89100 329.6
[M+CH3COO]- 1005.9067 328.3
[M+Na-2H]- 967.86747 312.4
[M]+ 946.89225 339.5
[M]- 946.89335 339.5
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.