Analyte Name

Ertugliflozin-3-O-beta-glucuronide

CAS Number

1500090-85-6

Molecular Formula

C28 H33 Cl O13

Molecular Weight

613.007

Accurate Mass

612.161

SMILES

CCOc1ccc(Cc2cc(ccc2Cl)[C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)[C@H]4O)cc1

InChI

InChI=1S/C28H33ClO13/c1-2-38-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)29)28-24(35)22(23(34)27(11-30,42-28)12-39-28)41-26-20(33)18(31)19(32)21(40-26)25(36)37/h3-8,10,18-24,26,30-35H,2,9,11-12H2,1H3,(H,36,37)/t18-,19-,20+,21-,22-,23-,24+,26-,27-,28-/m0/s1

IUPAC

(2S,3S,4S,5R,6R)-6-[[(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,4-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Impurity

Product Format

Neat