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

2
Annotation Hits: 0
References: 131
Patents: 426.3709 Da
Monoisotopic Mass: 9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	427.378176	220.6
[M+Na]+	449.360118	227.1
[M-H]-	425.363624	209.7
[M+NH4]+	444.404723	224.2
[M+K]+	465.334058	216.6
[M+H-H2O]+	409.368160	212.5
[M+HCOO]-	471.369101	223.9
[M+CH3COO]-	485.384751	234.4
[M+Na-2H]-	447.345566	212.3
[M]+	426.37035142	220.5
[M]-	426.37144858	220.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe