Analyte Name

Solabegron Acyl Glucuronide-13C6

Molecular Formula

13C6 C23 H31 Cl N2 O9

Molecular Weight

592.973

Accurate Mass

592.192

SMILES

O[C@@H](CNCCNc1cccc(c1)c2cccc(c2)C(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O)[13c]4[13cH][13cH][13cH][13c](Cl)[13cH]4

InChI

InChI=1S/C29H31ClN2O9/c30-20-8-2-6-18(13-20)22(33)15-31-10-11-32-21-9-3-5-17(14-21)16-4-1-7-19(12-16)28(39)41-29-25(36)23(34)24(35)26(40-29)27(37)38/h1-9,12-14,22-26,29,31-36H,10-11,15H2,(H,37,38)/t22-,23-,24-,25+,26-,29-/m0/s1/i2+1,6+1,8+1,13+1,18+1,20+1

IUPAC

(2S,3S,4S,5R,6S)-6-[3-[3-[2-[[(2R)-2-(3-chloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Unlabelled CAS Number

1357466-24-0

SIL Type

Carbon

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Stable Isotope Labelled

Product Format

Neat