CID 131807294

Tg(i-13:0/a-25:0/a-17:0)[rac]

Structural Information

Molecular Formula
C58H112O6
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCC(C)C
InChI
InChI=1S/C58H112O6/c1-7-53(5)45-39-33-27-21-17-15-13-11-9-10-12-14-16-18-24-30-37-43-49-58(61)64-55(51-63-57(60)48-42-36-31-25-26-32-38-44-52(3)4)50-62-56(59)47-41-35-29-23-20-19-22-28-34-40-46-54(6)8-2/h52-55H,7-51H2,1-6H3/t53?,54?,55-/m1/s1
InChIKey
RDFFIFUUFMJKJY-VHEZHSFGSA-N
Compound name
[(2R)-1-(11-methyldodecanoyloxy)-3-(14-methylhexadecanoyloxy)propan-2-yl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
1
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 325.4
[M+Na]+ 927.83512 329.6
[M-H]- 903.83862 311.2
[M+NH4]+ 922.87972 337.1
[M+K]+ 943.80906 341.6
[M+H-H2O]+ 887.84316 327.3
[M+HCOO]- 949.84410 312.1
[M+CH3COO]- 963.85975 322.6
[M+Na-2H]- 925.82057 304.2
[M]+ 904.84535 328.7
[M]- 904.84645 328.7
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.