TABLE 1

TM-based theoretical CCS values for the potential hydroxylated metabolites of parent drugs (atorvastatin, warfarin, and imipramine) and their corresponding N-methyl pyridine derivatives

Parent CompoundPotential MetabolitesTM-Based Calculated CCS
Intact MetabolitesN-Methyl Pyridine Derivatives
Å2
AtorvastatinOrtho-hydroxy atorvastatin182.29200.26
Meta-hydroxy atorvastatin188.36206.61
Para-hydroxy atorvastatin187.73214.55
Warfarin6-Hydroxy warfarin110.42140.62
7-Hydroxy warfarin110.23142.60
8-Hydroxy warfarin109.84135.92
Imipramine1-Hydroxy imipramine113.37138.85
2-Hydroxy imipramine114.09144.42
3-Hydroxy imipramine113.38133.48
4-Hydroxy imipramine111.86134.87