CID 131803124

Tg(i-12:0/i-12:0/i-12:0)

Structural Information

Molecular Formula
C39H74O6
SMILES
CC(C)CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C
InChI
InChI=1S/C39H74O6/c1-33(2)25-19-13-7-10-16-22-28-37(40)43-31-36(45-39(42)30-24-18-12-9-15-21-27-35(5)6)32-44-38(41)29-23-17-11-8-14-20-26-34(3)4/h33-36H,7-32H2,1-6H3
InChIKey
QJVZVEYEMPQSCR-UHFFFAOYSA-N
Compound name
2,3-bis(10-methylundecanoyloxy)propyl 10-methylundecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.5485 Da
Monoisotopic Mass

14.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.55578 273.9
[M+Na]+ 661.53772 273.9
[M+NH4]+ 656.58232 279.1
[M+K]+ 677.51166 274.9
[M-H]- 637.54122 263.9
[M+Na-2H]- 659.52317 273.2
[M]+ 638.54795 271.9
[M]- 638.54905 271.9
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.