Isavuconazonium Sulfate d3

Analyte Name

Isavuconazonium Sulfate d3

Molecular Formula

C35 D3 H32 F2 N8 O5 S . H O4 S

Molecular Weight

817.854

Accurate Mass

817.22

SMILES

[2H]C([2H])([2H])NCC(=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.OS(=O)(=O)[O-]

InChI

InChI=1S/C35H35F2N8O5S.H2O4S/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;1-5(2,3)4/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1/t22-,23?,35+;/m0./s1/i3D3;

IUPAC

[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]pyridin-3-yl]methyl 2-(trideuteriomethylamino)acetate;hydrogen sulfate

SIL Type

Deuterium

Country of Origin

CANADA

Product Format

Neat