Analyte Name

(2S,3R)-Isavuconazonium Iodide Hydrochloride

Molecular Formula

C35H35F2N8O5S.ClH.I

Molecular Weight

881.13

Accurate Mass

880.12

SMILES

Cl.[I-].CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]2cnn(C[C@](O)([C@@H](C)c3nc(cs3)c4ccc(cc4)C#N)c5cc(F)ccc5F)c2

InChI

InChI=1S/C35H35F2N8O5S.ClH.HI/c1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3;;/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3;2*1H/q+1;;/p-1/t22-,23?,35-;;/m0../s1

IUPAC

[2-[1-[1-[(2S,3R)-3-[4-(4-cyanophenyl)thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxy-butyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methyl-amino]-3-pyridyl]methyl 2-(methylamino)acetate;iodide;hydrochloride

Country of Origin

CANADA

Product Format

Neat