CID 131773964

Tg(21:0/18:0/i-15:0)

Structural Information

Molecular Formula
C57H110O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C57H110O6/c1-5-7-9-11-13-15-17-19-21-22-23-25-26-28-32-36-40-44-48-55(58)61-51-54(52-62-56(59)49-45-41-37-34-30-31-35-39-43-47-53(3)4)63-57(60)50-46-42-38-33-29-27-24-20-18-16-14-12-10-8-6-2/h53-54H,5-52H2,1-4H3/t54-/m0/s1
InChIKey
PYGPCMFSUBNFAA-XSMLMOGHSA-N
Compound name
[(2S)-3-(13-methyltetradecanoyloxy)-2-octadecanoyloxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

890.83026 Da
Monoisotopic Mass

24.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.83754 330.7
[M+Na]+ 913.81948 329.1
[M+NH4]+ 908.86408 333.7
[M+K]+ 929.79342 333.4
[M-H]- 889.82298 312.5
[M+Na-2H]- 911.80493 323.7
[M]+ 890.82971 326.7
[M]- 890.83081 326.7
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.