CID 87988666

103043-58-9

Structural Information

Molecular Formula
C26H50O4
SMILES
CCCCCC(CCC)COC(=O)CCCCC(=O)OCC(CCC)CCCCC
InChI
InChI=1S/C26H50O4/c1-5-9-11-17-23(15-7-3)21-29-25(27)19-13-14-20-26(28)30-22-24(16-8-4)18-12-10-6-2/h23-24H,5-22H2,1-4H3
InChIKey
PWMKKPMLPIPGBN-UHFFFAOYSA-N
Compound name
bis(2-propylheptyl) hexanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

121
Patents

426.3709 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.37818 220.6
[M+Na]+ 449.36012 227.1
[M-H]- 425.36362 209.7
[M+NH4]+ 444.40472 224.2
[M+K]+ 465.33406 216.6
[M+H-H2O]+ 409.36816 212.5
[M+HCOO]- 471.36910 223.9
[M+CH3COO]- 485.38475 234.4
[M+Na-2H]- 447.34557 212.3
[M]+ 426.37035 220.5
[M]- 426.37145 220.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe