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 266.0
[M+Na]+ 661.53772 273.2
[M-H]- 637.54122 258.7
[M+NH4]+ 656.58232 277.7
[M+K]+ 677.51166 277.5
[M+H-H2O]+ 621.54576 269.6
[M+HCOO]- 683.54670 259.7
[M+CH3COO]- 697.56235 274.7
[M+Na-2H]- 659.52317 251.9
[M]+ 638.54795 267.7
[M]- 638.54905 267.7
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.