CID 131772564

Tg(21:0/16:0/18:0)

Structural Information

Molecular Formula
C58H112O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C58H112O6/c1-4-7-10-13-16-19-22-25-27-28-29-31-34-36-39-42-45-48-51-57(60)63-54-55(64-58(61)52-49-46-43-40-37-32-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-33-30-26-23-20-17-14-11-8-5-2/h55H,4-54H2,1-3H3/t55-/m1/s1
InChIKey
VEBGQSJEVPJITE-KZRJWCEASA-N
Compound name
[(2R)-2-hexadecanoyloxy-3-octadecanoyloxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

904.8459 Da
Monoisotopic Mass

25.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.85318 332.8
[M+Na]+ 927.83512 331.1
[M+NH4]+ 922.87972 334.9
[M+K]+ 943.80906 335.6
[M-H]- 903.83862 313.0
[M+Na-2H]- 925.82057 325.2
[M]+ 904.84535 328.3
[M]- 904.84645 328.3
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.