CID 131773013

Tg(a-21:0/a-15:0/i-19:0)[rac]

Structural Information

Molecular Formula
C58H112O6
SMILES
CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)CC
InChI
InChI=1S/C58H112O6/c1-7-53(5)45-39-33-27-21-17-13-9-10-14-18-22-29-35-41-47-56(59)62-50-55(64-58(61)49-43-37-31-25-24-28-34-40-46-54(6)8-2)51-63-57(60)48-42-36-30-23-19-15-11-12-16-20-26-32-38-44-52(3)4/h52-55H,7-51H2,1-6H3/t53?,54?,55-/m0/s1
InChIKey
VCIOSQIIUDDRMI-RGRCMETKSA-N
Compound name
[(2S)-3-(17-methyloctadecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] 18-methylicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

904.8459 Da
Monoisotopic Mass

24.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.85318 335.5
[M+Na]+ 927.83512 333.7
[M+NH4]+ 922.87972 340.0
[M+K]+ 943.80906 338.3
[M-H]- 903.83862 319.4
[M+Na-2H]- 925.82057 328.8
[M]+ 904.84535 332.2
[M]- 904.84645 332.2
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.