Analyte Name

Des-[2-(2-Amino-4-thiazolyl)acetyl] N-Trifluoro-N-(4-nitrophenethyl)acetamido Mirabegron O-Glucuronide Triacetate

Molecular Formula

C31 H33 F3 N2 O13

Molecular Weight

698.595

Accurate Mass

698.193

SMILES

COC(=O)[C@H]1O[C@@H](O[C@@H](CN(CCc2ccc(cc2)[N+](=O)[O-])C(=O)C(F)(F)F)c3ccccc3)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C

InChI

InChI=1S/C31H33F3N2O13/c1-17(37)45-24-25(46-18(2)38)27(47-19(3)39)29(49-26(24)28(40)44-4)48-23(21-8-6-5-7-9-21)16-35(30(41)31(32,33)34)15-14-20-10-12-22(13-11-20)36(42)43/h5-13,23-27,29H,14-16H2,1-4H3/t23-,24-,25-,26-,27+,29+/m0/s1

IUPAC

methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R)-2-[2-(4-nitrophenyl)ethyl-(2,2,2-trifluoroacetyl)amino]-1-phenylethoxy]oxane-2-carboxylate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat