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 208.5
[M+Na]+ 449.24108 210.7
[M-H]- 425.24458 210.8
[M+NH4]+ 444.28568 214.9
[M+K]+ 465.21502 207.2
[M+H-H2O]+ 409.24912 198.0
[M+HCOO]- 471.25006 222.4
[M+CH3COO]- 485.26571 227.4
[M+Na-2H]- 447.22653 210.8
[M]+ 426.25131 214.2
[M]- 426.25241 214.2
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