CID 3069675

Nicotinic acid, 2,2,8,8-tetramethylnonamethylene ester

Structural Information

Molecular Formula
C25H34N2O4
SMILES
CC(C)(CCCCCC(C)(C)COC(=O)C1=CN=CC=C1)COC(=O)C2=CN=CC=C2
InChI
InChI=1S/C25H34N2O4/c1-24(2,18-30-22(28)20-10-8-14-26-16-20)12-6-5-7-13-25(3,4)19-31-23(29)21-11-9-15-27-17-21/h8-11,14-17H,5-7,12-13,18-19H2,1-4H3
InChIKey
ZVMYFLWZFFFZEF-UHFFFAOYSA-N
Compound name
[2,2,8,8-tetramethyl-9-(pyridine-3-carbonyloxy)nonyl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

426.25186 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.25914 205.7
[M+Na]+ 449.24108 215.6
[M+NH4]+ 444.28568 209.2
[M+K]+ 465.21502 210.2
[M-H]- 425.24458 205.6
[M+Na-2H]- 447.22653 211.1
[M]+ 426.25131 206.9
[M]- 426.25241 206.9
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