Analyte Name

Nalfurafine N-Oxide

CAS Number

208042-42-6

Molecular Formula

C28H32N2O6

Molecular Weight

492.56

Measured Value

1 mg/mL

Accurate Mass

492.226

SMILES

O[C@]1([C@H](N2(CC3CC3)=O)C4)[C@@]5(CC2)C6=C4C=CC(O)=C6O[C@H]5[C@H](N(C)C(/C=C/C7=COC=C7)=O)CC1

InChI

InChI=1S/C28H32N2O6/c1-29(23(32)7-4-18-9-13-35-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)36-25)11-12-30(22,34)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-,30?/m1/s1

IUPAC

(E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-3-ium-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide

Country of Origin

CANADA

Product Format

Single Solution

Matrix

Acetonitrile