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
2
Annotation Hits

0
References

2266
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 215.2
[M+Na]+ 449.36012 225.5
[M+NH4]+ 444.40472 226.1
[M+K]+ 465.33406 223.2
[M-H]- 425.36362 213.0
[M+Na-2H]- 447.34557 211.8
[M]+ 426.37035 221.1
[M]- 426.37145 221.1
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