CID 3069676

Nicotinic acid, 2,2,9,9-tetramethyldecamethylene ester

Structural Information

Molecular Formula
C26H36N2O4
SMILES
CC(C)(CCCCCCC(C)(C)COC(=O)C1=CN=CC=C1)COC(=O)C2=CN=CC=C2
InChI
InChI=1S/C26H36N2O4/c1-25(2,19-31-23(29)21-11-9-15-27-17-21)13-7-5-6-8-14-26(3,4)20-32-24(30)22-12-10-16-28-18-22/h9-12,15-18H,5-8,13-14,19-20H2,1-4H3
InChIKey
CIWMBCXHWDDCJB-UHFFFAOYSA-N
Compound name
[2,2,9,9-tetramethyl-10-(pyridine-3-carbonyloxy)decyl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

440.26752 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.27480 213.0
[M+Na]+ 463.25674 214.6
[M-H]- 439.26024 215.0
[M+NH4]+ 458.30134 218.7
[M+K]+ 479.23068 211.0
[M+H-H2O]+ 423.26478 202.2
[M+HCOO]- 485.26572 226.5
[M+CH3COO]- 499.28137 230.3
[M+Na-2H]- 461.24219 214.7
[M]+ 440.26697 218.9
[M]- 440.26807 218.9
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