CID 117949

Diisooctyl sebacate

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

0
References

3040
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

literature stripe

Patent stripe

patents stripe