CID 131772496

Tg(21:0/a-13:0/a-21:0)[rac]

Structural Information

Molecular Formula
C58H112O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCC(C)CC
InChI
InChI=1S/C58H112O6/c1-6-9-10-11-12-13-14-15-16-17-18-19-23-26-29-32-38-43-48-56(59)62-51-55(64-58(61)50-45-40-35-34-37-42-47-54(5)8-3)52-63-57(60)49-44-39-33-30-27-24-21-20-22-25-28-31-36-41-46-53(4)7-2/h53-55H,6-52H2,1-5H3/t53?,54?,55-/m0/s1
InChIKey
JXKMNIIXJOSAML-RGRCMETKSA-N
Compound name
[(2S)-2-(10-methyldodecanoyloxy)-3-(18-methylicosanoyloxy)propyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

904.8459 Da
Monoisotopic Mass

25.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.85318 334.7
[M+Na]+ 927.83512 332.9
[M+NH4]+ 922.87972 338.4
[M+K]+ 943.80906 337.5
[M-H]- 903.83862 317.3
[M+Na-2H]- 925.82057 327.7
[M]+ 904.84535 330.9
[M]- 904.84645 330.9
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.