CID 91865746

1-tetradecanoyl-2,3-dioctadecanoyl-sn-glycerol

Structural Information

Molecular Formula
C53H102O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C53H102O6/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h50H,4-49H2,1-3H3/t50-/m1/s1
InChIKey
RDVFJKJMACSAJD-VCZQVZGSSA-N
Compound name
[(2R)-2-octadecanoyloxy-3-tetradecanoyloxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

4
Patents

834.76764 Da
Monoisotopic Mass

23.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.77492 313.2
[M+Na]+ 857.75686 316.5
[M-H]- 833.76036 296.1
[M+NH4]+ 852.80146 320.0
[M+K]+ 873.73080 324.9
[M+H-H2O]+ 817.76490 313.6
[M+HCOO]- 879.76584 308.8
[M+CH3COO]- 893.78149 309.0
[M+Na-2H]- 855.74231 291.5
[M]+ 834.76709 314.9
[M]- 834.76819 314.9
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.