CID 3069677

Nicotinic acid, 2,2,10,10-tetramethylundecamethylene ester

Structural Information

Molecular Formula
C27H38N2O4
SMILES
CC(C)(CCCCCCCC(C)(C)COC(=O)C1=CN=CC=C1)COC(=O)C2=CN=CC=C2
InChI
InChI=1S/C27H38N2O4/c1-26(2,20-32-24(30)22-12-10-16-28-18-22)14-8-6-5-7-9-15-27(3,4)21-33-25(31)23-13-11-17-29-19-23/h10-13,16-19H,5-9,14-15,20-21H2,1-4H3
InChIKey
JSWSDRHAZYIGCX-UHFFFAOYSA-N
Compound name
[2,2,10,10-tetramethyl-11-(pyridine-3-carbonyloxy)undecyl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

454.28317 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.29045 214.3
[M+Na]+ 477.27239 223.8
[M+NH4]+ 472.31699 217.5
[M+K]+ 493.24633 217.9
[M-H]- 453.27589 214.1
[M+Na-2H]- 475.25784 219.2
[M]+ 454.28262 215.5
[M]- 454.28372 215.5
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