CID 13564892

Dioctan-2-yl decanedioate

Structural Information

Molecular Formula
C26H50O4
SMILES
CCCCCCC(C)OC(=O)CCCCCCCCC(=O)OC(C)CCCCCC
InChI
InChI=1S/C26H50O4/c1-5-7-9-15-19-23(3)29-25(27)21-17-13-11-12-14-18-22-26(28)30-24(4)20-16-10-8-6-2/h23-24H,5-22H2,1-4H3
InChIKey
GCODXQZNEMRCBU-UHFFFAOYSA-N
Compound name
dioctan-2-yl decanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

426.3709 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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

patents stripe