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 217.4
[M+Na]+ 477.27239 218.6
[M-H]- 453.27589 219.2
[M+NH4]+ 472.31699 222.5
[M+K]+ 493.24633 214.7
[M+H-H2O]+ 437.28043 206.4
[M+HCOO]- 499.28137 230.5
[M+CH3COO]- 513.29702 233.2
[M+Na-2H]- 475.25784 218.6
[M]+ 454.28262 223.6
[M]- 454.28372 223.6
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