CID 131778796

Tg(8:0/22:0/12:0)

Structural Information

Molecular Formula
C45H86O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCC
InChI
InChI=1S/C45H86O6/c1-4-7-10-13-15-17-18-19-20-21-22-23-24-25-26-28-30-33-36-39-45(48)51-42(40-49-43(46)37-34-31-12-9-6-3)41-50-44(47)38-35-32-29-27-16-14-11-8-5-2/h42H,4-41H2,1-3H3/t42-/m0/s1
InChIKey
KCZKVSFTNKEHNC-WBCKFURZSA-N
Compound name
[(2S)-1-dodecanoyloxy-3-octanoyloxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

722.64246 Da
Monoisotopic Mass

18.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.64974 292.1
[M+Na]+ 745.63168 291.6
[M+NH4]+ 740.67628 294.6
[M+K]+ 761.60562 293.6
[M-H]- 721.63518 276.5
[M+Na-2H]- 743.61713 288.6
[M]+ 722.64191 288.5
[M]- 722.64301 288.5
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.