Analyte Name

6-Des-bromo Bedaquiline-6-(2-butenedioic acid)

Molecular Formula

C36 H34 N2 O6

Molecular Weight

590.665

Accurate Mass

590.242

SMILES

COc1nc2ccc(cc2cc1[C@@H](c3ccccc3)[C@@](O)(CCN(C)C)c4cccc5ccccc45)\C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C36H34N2O6/c1-38(2)19-18-36(43,30-15-9-13-23-10-7-8-14-27(23)30)33(24-11-5-4-6-12-24)29-21-26-20-25(28(35(41)42)22-32(39)40)16-17-31(26)37-34(29)44-3/h4-17,20-22,33,43H,18-19H2,1-3H3,(H,39,40)(H,41,42)/b28-22+/t33-,36-/m1/s1

IUPAC

(E)-2-[3-[(1R,2S)-4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]but-2-enedioic acid

Country of Origin

CANADA

Product Format

Neat