CID 35804

Isodecyl isooctyl adipate

Structural Information

Molecular Formula
C24H46O4
SMILES
CC(C)CCCCCCCOC(=O)CCCCC(=O)OCCCCCC(C)C
InChI
InChI=1S/C24H46O4/c1-21(2)15-9-6-5-7-13-19-27-23(25)17-11-12-18-24(26)28-20-14-8-10-16-22(3)4/h21-22H,5-20H2,1-4H3
InChIKey
IHXYISPZQCLSIX-UHFFFAOYSA-N
Compound name
6-O-(6-methylheptyl) 1-O-(8-methylnonyl) hexanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

105
Patents

398.3396 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.34688 206.7
[M+Na]+ 421.32882 211.5
[M+NH4]+ 416.37342 219.1
[M+K]+ 437.30276 216.0
[M-H]- 397.33232 206.6
[M+Na-2H]- 419.31427 203.8
[M]+ 398.33905 205.8
[M]- 398.34015 205.8
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