Analyte Name

Desethylene Posaconazole

CAS Number

1370190-94-5

Molecular Formula

C35 H40 F2 N8 O4

Molecular Weight

674.74

Accurate Mass

674.314

SMILES

CC[C@@H]([C@H](C)O)N1N=CN(C1=O)c2ccc(NCCNc3ccc(OC[C@@H]4CO[C@](Cn5cncn5)(C4)c6ccc(F)cc6F)cc3)cc2

InChI

InChI=1S/C35H40F2N8O4/c1-3-33(24(2)46)45-34(47)44(23-42-45)29-9-5-27(6-10-29)39-14-15-40-28-7-11-30(12-8-28)48-18-25-17-35(49-19-25,20-43-22-38-21-41-43)31-13-4-26(36)16-32(31)37/h4-13,16,21-25,33,39-40,46H,3,14-15,17-20H2,1-2H3/t24-,25+,33-,35-/m0/s1

IUPAC

4-[4-[2-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]anilino]ethylamino]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat