CID 3069673

Nicotinic acid, 2,2,7,7-tetramethyloctamethylene ester

Structural Information

Molecular Formula
C24H32N2O4
SMILES
CC(C)(CCCCC(C)(C)COC(=O)C1=CN=CC=C1)COC(=O)C2=CN=CC=C2
InChI
InChI=1S/C24H32N2O4/c1-23(2,17-29-21(27)19-9-7-13-25-15-19)11-5-6-12-24(3,4)18-30-22(28)20-10-8-14-26-16-20/h7-10,13-16H,5-6,11-12,17-18H2,1-4H3
InChIKey
PLZXEUNKJCGCIX-UHFFFAOYSA-N
Compound name
[2,2,7,7-tetramethyl-8-(pyridine-3-carbonyloxy)octyl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

412.2362 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.24348 201.4
[M+Na]+ 435.22542 211.5
[M+NH4]+ 430.27002 205.1
[M+K]+ 451.19936 206.3
[M-H]- 411.22892 201.3
[M+Na-2H]- 433.21087 207.1
[M]+ 412.23565 202.7
[M]- 412.23675 202.7
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