Analyte Name

5beta/6beta-Hydroxy Lurasidone

CAS Number

186204-31-9

Molecular Formula

C28 H36 N4 O3 S

Molecular Weight

508.675

Accurate Mass

508.251

SMILES

O[C@@H]1C[C@@H]2C[C@H]1[C@@H]3[C@H]2C(=O)N(C[C@@H]4CCCC[C@H]4CN5CCN(CC5)c6nsc7ccccc67)C3=O

InChI

InChI=1S/C28H36N4O3S/c33-22-14-19-13-21(22)25-24(19)27(34)32(28(25)35)16-18-6-2-1-5-17(18)15-30-9-11-31(12-10-30)26-20-7-3-4-8-23(20)36-29-26/h3-4,7-8,17-19,21-22,24-25,33H,1-2,5-6,9-16H2/t17-,18-,19-,21+,22+,24-,25+/m0/s1

IUPAC

(1S,2S,6R,7S,8R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Impurity; Metabolite

Product Format

Neat