CID 131775308

Tg(22:0/18:0/i-15:0)

Structural Information

Molecular Formula
C58H112O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C58H112O6/c1-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-33-37-41-45-49-56(59)62-52-55(53-63-57(60)50-46-42-38-35-31-32-36-40-44-48-54(3)4)64-58(61)51-47-43-39-34-30-28-25-20-18-16-14-12-10-8-6-2/h54-55H,5-53H2,1-4H3/t55-/m0/s1
InChIKey
CBEFTOBFHQZJJR-GNFJTHHVSA-N
Compound name
[(2S)-3-(13-methyltetradecanoyloxy)-2-octadecanoyloxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

904.8459 Da
Monoisotopic Mass

25.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.85318 333.8
[M+Na]+ 927.83512 332.0
[M+NH4]+ 922.87972 336.7
[M+K]+ 943.80906 336.5
[M-H]- 903.83862 315.2
[M+Na-2H]- 925.82057 326.5
[M]+ 904.84535 329.7
[M]- 904.84645 329.7
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.