CID 20075

Dinonyl sebacate

Structural Information

Molecular Formula
C28H54O4
SMILES
CCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCC
InChI
InChI=1S/C28H54O4/c1-3-5-7-9-13-17-21-25-31-27(29)23-19-15-11-12-16-20-24-28(30)32-26-22-18-14-10-8-6-4-2/h3-26H2,1-2H3
InChIKey
VNTXONBESJNLBI-UHFFFAOYSA-N
Compound name
dinonyl decanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1295
Patents

454.40222 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.40950 230.1
[M+Na]+ 477.39144 231.4
[M+NH4]+ 472.43604 230.4
[M+K]+ 493.36538 229.4
[M-H]- 453.39494 215.9
[M+Na-2H]- 475.37689 221.0
[M]+ 454.40167 226.2
[M]- 454.40277 226.2
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