Analyte Name

Tiagabine Acyl-beta-D-glucuronide

Molecular Formula

C26 H33 N O8 S2

Molecular Weight

551.672

Accurate Mass

551.165

SMILES

Cc1ccsc1C(=CCCN2CCC[C@H](C2)C(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O)c4sccc4C

InChI

InChI=1S/C26H33NO8S2/c1-14-7-11-36-22(14)17(23-15(2)8-12-37-23)6-4-10-27-9-3-5-16(13-27)25(33)35-26-20(30)18(28)19(29)21(34-26)24(31)32/h6-8,11-12,16,18-21,26,28-30H,3-5,9-10,13H2,1-2H3,(H,31,32)/t16-,18+,19+,20-,21+,26+/m1/s1

IUPAC

(2S,3S,4S,5R,6S)-6-[(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat