Analyte Name

Clenbuterol O-glucuronide potassium salt

Molecular Formula

C18H25Cl2KN2O7

Molecular Weight

491.4

Accurate Mass

490.07

SMILES

O=C(O[K])[C@H]([C@H]([C@@H]([C@H]1O)O)O)O[C@H]1OC(C2=CC(Cl)=C(C(Cl)=C2)N)CNC(C)(C)C

InChI

InChI=1S/C18H26Cl2N2O7.K/c1-18(2,3)22-6-10(7-4-8(19)11(21)9(20)5-7)28-17-14(25)12(23)13(24)15(29-17)16(26)27;/h4-5,10,12-15,17,22-25H,6,21H2,1-3H3,(H,26,27);/q;+1/p-1/t10?,12-,13-,14+,15-,17+;/m0./s1

IUPAC

potassium (2S,3S,4S,5R,6R)-6-(1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylate

Alternate CAS Number

Free acid: 1428441-54-6

Country of Origin

CANADA

Product Format

Neat