CID 131774427

Tg(21:0/i-20:0/i-13:0)

Structural Information

Molecular Formula
C57H110O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C57H110O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27-32-37-42-47-55(58)61-50-54(51-62-56(59)48-43-38-34-29-31-36-41-46-53(4)5)63-57(60)49-44-39-33-28-25-22-19-18-20-23-26-30-35-40-45-52(2)3/h52-54H,6-51H2,1-5H3/t54-/m0/s1
InChIKey
PSRUYDXJWKOXRR-XSMLMOGHSA-N
Compound name
[(2S)-3-(11-methyldodecanoyloxy)-2-(18-methylnonadecanoyloxy)propyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

890.83026 Da
Monoisotopic Mass

24.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.83754 331.6
[M+Na]+ 913.81948 330.0
[M+NH4]+ 908.86408 335.4
[M+K]+ 929.79342 334.3
[M-H]- 889.82298 314.6
[M+Na-2H]- 911.80493 324.9
[M]+ 890.82971 328.0
[M]- 890.83081 328.0
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.