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 204.1
[M+Na]+ 435.22542 206.7
[M-H]- 411.22892 206.5
[M+NH4]+ 430.27002 211.0
[M+K]+ 451.19936 203.5
[M+H-H2O]+ 395.23346 193.7
[M+HCOO]- 457.23440 218.3
[M+CH3COO]- 471.25005 224.5
[M+Na-2H]- 433.21087 206.9
[M]+ 412.23565 209.4
[M]- 412.23675 209.4
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