Analyte Name

5alpha/6alpha-Hydroxy Lurasidone-d8 Hydrochloride(Mixture of Diastereomers)

Molecular Formula

C28H29D8ClN4O3S

Molecular Weight

553.19

Accurate Mass

552.28

SMILES

[H][C@]([C@@]1([H])C2=O)([C@@]3([H])[C@@H](O)C[C@]1([H])C3)C(N2C[C@@H]4CCCC[C@H]4CN5C([2H])([2H])C([2H])([2H])N(C6=NSC7=C6C=CC=C7)C([2H])([2H])C5([2H])[2H])=O.[H][C@]([C@@]8([H])C9=O)([C@@]%10([H])C[C@@H](O)[C@]8([H])C%10)C(N9C[C@@H]%11CCCC[C@H]%11CN%12C([2H])([2H])C([2H])([2H])N(C%13=NSC%14=C%13C=CC=C%14)C([2H])([2H])C%12([2H])[2H])=O.Cl.Cl

InChI

InChI=1S/2C28H36N4O3S.2ClH/c2*33-22-14-19-13-21(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;;/h2*3-4,7-8,17-19,21-22,24-25,33H,1-2,5-6,9-16H2;2*1H/t17-,18-,19+,21-,22+,24+,25-;17-,18-,19-,21+,22-,24-,25+;;/m00../s1/i2*9D2,10D2,11D2,12D2;;

IUPAC

(3aR,4S,5S,7S,7aS)-2-(((1R,2R)-2-((4-(benzo[d]isothiazol-3-yl)piperazin-1-yl-2,2,3,3,5,5,6,6-d8)methyl)cyclohexyl)methyl)-5-hydroxyhexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione--(3aS,4R,5R,7R,7aR)-2-(((1R,2R)-2-((4-(benzo[d]isothiazol-3-yl)piperazin-1-yl-2,2,3,3,5,5,6,6-d8)methyl)cyclohexyl)methyl)-5-hydroxyhexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione (1/1) dihydrochloride

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat