CID 131803827

Tg(i-12:0/a-17:0/13:0)[rac]

Structural Information

Molecular Formula
C45H86O6
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)CC
InChI
InChI=1S/C45H86O6/c1-6-8-9-10-11-12-16-19-25-30-35-43(46)49-38-42(39-50-44(47)36-31-26-22-21-23-28-33-40(3)4)51-45(48)37-32-27-20-17-14-13-15-18-24-29-34-41(5)7-2/h40-42H,6-39H2,1-5H3/t41?,42-/m1/s1
InChIKey
KANAVFWOQBIFCK-FBUHDGFBSA-N
Compound name
[(2R)-1-(10-methylundecanoyloxy)-3-tridecanoyloxypropan-2-yl] 14-methylhexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

722.64246 Da
Monoisotopic Mass

18.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.64974 293.5
[M+Na]+ 745.63168 292.9
[M+NH4]+ 740.67628 297.6
[M+K]+ 761.60562 295.0
[M-H]- 721.63518 280.3
[M+Na-2H]- 743.61713 290.5
[M]+ 722.64191 290.7
[M]- 722.64301 290.7
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.