CID 131773640

Tg(21:0/i-14:0/18:0)

Structural Information

Molecular Formula
C56H108O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC(C)C
InChI
InChI=1S/C56H108O6/c1-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-36-40-44-48-55(58)61-51-53(62-56(59)49-45-41-37-33-32-34-38-42-46-52(3)4)50-60-54(57)47-43-39-35-30-28-26-24-20-18-16-14-12-10-8-6-2/h52-53H,5-51H2,1-4H3/t53-/m1/s1
InChIKey
AAOSLICMXQEMBQ-IONAWPRUSA-N
Compound name
[(2R)-2-(12-methyltridecanoyloxy)-3-octadecanoyloxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

876.8146 Da
Monoisotopic Mass

24.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.82188 327.7
[M+Na]+ 899.80382 326.2
[M+NH4]+ 894.84842 330.7
[M+K]+ 915.77776 330.3
[M-H]- 875.80732 309.7
[M+Na-2H]- 897.78927 321.0
[M]+ 876.81405 323.7
[M]- 876.81515 323.7
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.