CID 131771347

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

Structural Information

Molecular Formula
C57H110O6
SMILES
CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C
InChI
InChI=1S/C57H110O6/c1-7-53(6)45-39-33-27-21-17-13-9-11-15-19-23-29-35-41-47-56(59)62-50-54(63-57(60)48-42-36-30-24-26-32-38-44-52(4)5)49-61-55(58)46-40-34-28-22-18-14-10-8-12-16-20-25-31-37-43-51(2)3/h51-54H,7-50H2,1-6H3/t53?,54-/m0/s1
InChIKey
KFCRTMQPRUVBIT-IRYQEYNCSA-N
Compound name
[(2S)-2-(11-methyldodecanoyloxy)-3-(18-methylnonadecanoyloxy)propyl] 18-methylicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

890.83026 Da
Monoisotopic Mass

24.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.83754 332.4
[M+Na]+ 913.81948 330.7
[M+NH4]+ 908.86408 337.0
[M+K]+ 929.79342 335.2
[M-H]- 889.82298 316.6
[M+Na-2H]- 911.80493 326.0
[M]+ 890.82971 329.2
[M]- 890.83081 329.2
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.