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
3
Annotation Hits

0
References

7166
Patents

468.41785 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.425126 229.7
[M+Na]+ 491.407068 237.5
[M-H]- 467.410574 219.5
[M+NH4]+ 486.451673 235.0
[M+K]+ 507.381008 236.7
[M+H-H2O]+ 451.415110 232.3
[M+HCOO]- 513.416051 233.6
[M+CH3COO]- 527.431701 243.0
[M+Na-2H]- 489.392516 218.2
[M]+ 468.41730142 231.1
[M]- 468.41839858 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