CID 131806243

Tg(i-13:0/18:0/13:0)

Structural Information

Molecular Formula
C47H90O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCC(C)C
InChI
InChI=1S/C47H90O6/c1-5-7-9-11-13-15-17-18-19-20-21-23-27-32-36-40-47(50)53-44(41-51-45(48)38-34-30-26-22-16-14-12-10-8-6-2)42-52-46(49)39-35-31-28-24-25-29-33-37-43(3)4/h43-44H,5-42H2,1-4H3/t44-/m1/s1
InChIKey
BQFJXPLVIVFCJW-USYZEHPZSA-N
Compound name
[(2R)-1-(11-methyldodecanoyloxy)-3-tridecanoyloxypropan-2-yl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

750.67377 Da
Monoisotopic Mass

19.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.68105 299.4
[M+Na]+ 773.66299 298.6
[M+NH4]+ 768.70759 302.6
[M+K]+ 789.63693 301.0
[M-H]- 749.66649 284.3
[M+Na-2H]- 771.64844 295.4
[M]+ 750.67322 296.0
[M]- 750.67432 296.0
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.