Analyte Name

Casopitant Mesylate

CAS Number

414910-30-8

Molecular Formula

C30 H35 F7 N4 O2 . C H4 O3 S

Molecular Weight

712.719

Accurate Mass

712.253

SMILES

C[C@@H](N(C)C(=O)N1CC[C@@H](C[C@@H]1c2ccc(F)cc2C)N3CCN(CC3)C(=O)C)c4cc(cc(c4)C(F)(F)F)C(F)(F)F.CS(=O)(=O)O

InChI

InChI=1S/C30H35F7N4O2.CH4O3S/c1-18-13-24(31)5-6-26(18)27-17-25(40-11-9-39(10-12-40)20(3)42)7-8-41(27)28(43)38(4)19(2)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37;1-5(2,3)4/h5-6,13-16,19,25,27H,7-12,17H2,1-4H3;1H3,(H,2,3,4)/t19-,25+,27-;/m1./s1

IUPAC

(2R,4S)-4-(4-acetylpiperazin-1-yl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;methanesulfonic acid

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Bioactive Small Molecule

Product Format

Neat