CID 87805

Dinonyl nonanedioate

Structural Information

Molecular Formula
C27H52O4
SMILES
CCCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCCC
InChI
InChI=1S/C27H52O4/c1-3-5-7-9-11-16-20-24-30-26(28)22-18-14-13-15-19-23-27(29)31-25-21-17-12-10-8-6-4-2/h3-25H2,1-2H3
InChIKey
KAKCWCBEABKVPK-UHFFFAOYSA-N
Compound name
dinonyl nonanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

68
Patents

440.38657 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.393846 223.8
[M+Na]+ 463.375788 230.6
[M-H]- 439.379294 210.9
[M+NH4]+ 458.420393 225.6
[M+K]+ 479.349728 218.5
[M+H-H2O]+ 423.383830 215.1
[M+HCOO]- 485.384771 232.8
[M+CH3COO]- 499.400421 235.8
[M+Na-2H]- 461.361236 217.4
[M]+ 440.38602142 224.9
[M]- 440.38711858 224.9
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