Analyte Name

Clocinnamox Mesylate

CAS Number

117332-69-1

Molecular Formula

C29H29ClN2O4 • CH4O3S

Molecular Weight

601.11

Accurate Mass

601

SMILES

CS(=O)(O)=O.ClC(C=C1)=CC=C1/C=C/C(N[C@]23[C@@]45C6=C(C[C@@]3([H])N(CC5)CC7CC7)C=CC(O)=C6O[C@@]4([H])C(CC2)=O)=O

InChI

InChI=1S/C29H29ClN2O4.CH4O3S/c30-20-7-3-17(4-8-20)5-10-24(35)31-29-12-11-22(34)27-28(29)13-14-32(16-18-1-2-18)23(29)15-19-6-9-21(33)26(36-27)25(19)28;1-5(2,3)4/h3-10,18,23,27,33H,1-2,11-16H2,(H,31,35);1H3,(H,2,3,4)/b10-5+;/t23-,27+,28+,29-;/m1./s1

IUPAC

(E)-N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide;methanesulfonic acid

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat