CID 119967

Diisodecyl azelate

Structural Information

Molecular Formula
C29H56O4
SMILES
CC(C)CCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCC(C)C
InChI
InChI=1S/C29H56O4/c1-26(2)20-14-8-6-12-18-24-32-28(30)22-16-10-5-11-17-23-29(31)33-25-19-13-7-9-15-21-27(3)4/h26-27H,5-25H2,1-4H3
InChIKey
WLLCYXDFVBWGBU-UHFFFAOYSA-N
Compound name
bis(8-methylnonyl) nonanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8028
Patents

468.41785 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.42513 229.7
[M+Na]+ 491.40707 237.5
[M-H]- 467.41057 219.5
[M+NH4]+ 486.45167 235.0
[M+K]+ 507.38101 236.7
[M+H-H2O]+ 451.41511 232.3
[M+HCOO]- 513.41605 233.6
[M+CH3COO]- 527.43170 243.0
[M+Na-2H]- 489.39252 218.2
[M]+ 468.41730 231.1
[M]- 468.41840 231.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe