CID 131804761

Tg(i-13:0/8:0/i-15:0)

Structural Information

Molecular Formula
C39H74O6
SMILES
CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCC(C)C
InChI
InChI=1S/C39H74O6/c1-6-7-8-17-26-31-39(42)45-36(33-44-38(41)30-25-21-16-12-14-19-23-28-35(4)5)32-43-37(40)29-24-20-15-11-9-10-13-18-22-27-34(2)3/h34-36H,6-33H2,1-5H3/t36-/m1/s1
InChIKey
NVVJMKLAZXJHLW-PSXMRANNSA-N
Compound name
[(2R)-3-(11-methyldodecanoyloxy)-2-octanoyloxypropyl] 13-methyltetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.5485 Da
Monoisotopic Mass

14.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.55578 273.4
[M+Na]+ 661.53772 273.4
[M+NH4]+ 656.58232 277.7
[M+K]+ 677.51166 274.4
[M-H]- 637.54122 262.2
[M+Na-2H]- 659.52317 272.4
[M]+ 638.54795 271.0
[M]- 638.54905 271.0
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.