Analyte Name

4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol O-beta-D-Glucuronide sodium salt (mixture of diastereomers)

Molecular Formula

C16 H22 N3 O9 . Na

Molecular Weight

423.35

Accurate Mass

423.1254

SMILES

[Na+].CN(CCCC(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-])c2cccnc2)[N+](=O)[O-]

InChI

InChI=1S/C16H23N3O9.Na/c1-18(19(25)26)7-3-5-10(9-4-2-6-17-8-9)27-16-13(22)11(20)12(21)14(28-16)15(23)24, /m0./s1, /h2,4,6,8,10-14,16,20-22H,3,5,7H2,1H3,(H,23,24), /q, +1/p-1/t10?,11-,12-,13+,14-,16+

IUPAC

sodium;(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[methyl(nitro)amino]-1-(3-pyridyl)butoxy]tetrahydropyran-2-carboxylate

Alternate CAS Number

131119-04-5

Country of Origin

CANADA

Product Type

Metabolite

Product Format

Neat

API Family