CID 66934

Diisooctyl azelate

Structural Information

Molecular Formula
C25H48O4
SMILES
CC(C)CCCCCOC(=O)CCCCCCCC(=O)OCCCCCC(C)C
InChI
InChI=1S/C25H48O4/c1-22(2)16-10-8-14-20-28-24(26)18-12-6-5-7-13-19-25(27)29-21-15-9-11-17-23(3)4/h22-23H,5-21H2,1-4H3
InChIKey
CYNJQGPDCDNZBL-UHFFFAOYSA-N
Compound name
bis(6-methylheptyl) nonanedioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

6125
Patents

412.35526 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.36254 216.2
[M+Na]+ 435.34448 215.3
[M-H]- 411.34798 206.4
[M+NH4]+ 430.38908 220.6
[M+K]+ 451.31842 212.8
[M+H-H2O]+ 395.35252 208.2
[M+HCOO]- 457.35346 220.6
[M+CH3COO]- 471.36911 231.5
[M+Na-2H]- 433.32993 208.3
[M]+ 412.35471 216.9
[M]- 412.35581 216.9
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