Analyte Name

N-(4'-Acetylbenzonitrile)-4'-descyano-4'-methyl Isavuconazole Bromide

Molecular Formula

C31 H26 F2 N5 O2 S . Br

Molecular Weight

650.536

Accurate Mass

649.096

SMILES

[Br-].C[C@@H](c1nc(cs1)c2ccc(C)cc2)[C@](O)(Cn3c[n+](CC(=O)c4ccc(cc4)C#N)cn3)c5cc(F)ccc5F

InChI

InChI=1S/C31H26F2N5O2S.BrH/c1-20-3-7-23(8-4-20)28-16-41-30(36-28)21(2)31(40,26-13-25(32)11-12-27(26)33)17-38-19-37(18-35-38)15-29(39)24-9-5-22(14-34)6-10-24;/h3-13,16,18-19,21,40H,15,17H2,1-2H3;1H/q+1;/p-1/t21-,31+;/m0./s1

IUPAC

4-[2-[1-[(2R,3R)-2-(2,5-difluorophenyl)-2-hydroxy-3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butyl]-1,2,4-triazol-4-ium-4-yl]acetyl]benzonitrile;bromide

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat