CID 14029525

Diisononyl azelate

Structural Information

Molecular Formula
C27H52O4
SMILES
CC(C)CCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCC(C)C
InChI
InChI=1S/C27H52O4/c1-24(2)18-12-8-10-16-22-30-26(28)20-14-6-5-7-15-21-27(29)31-23-17-11-9-13-19-25(3)4/h24-25H,5-23H2,1-4H3
InChIKey
GXFQQWKYCJDABX-UHFFFAOYSA-N
Compound name
bis(7-methyloctyl) nonanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

241
Patents

440.38657 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.393846 222.4
[M+Na]+ 463.375788 230.6
[M-H]- 439.379294 213.0
[M+NH4]+ 458.420393 227.8
[M+K]+ 479.349728 229.0
[M+H-H2O]+ 423.383830 216.8
[M+HCOO]- 485.384771 227.1
[M+CH3COO]- 499.400421 237.3
[M+Na-2H]- 461.361236 216.2
[M]+ 440.38602142 224.0
[M]- 440.38711858 224.0
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