Analyte Name

2,2'-Bisnaloxone

CAS Number

211738-08-8

Molecular Formula

C38 H40 N2 O8

Molecular Weight

652.73

Measured Value

1 mg/mL

Accurate Mass

652.2785

SMILES

Oc1c2O[C@H]3C(=O)CC[C@@]4(O)[C@H]5Cc(cc1c6cc7C[C@H]8N(CC=C)CC[C@@]9%10[C@@H](Oc(c6O)c79)C(=O)CC[C@@]8%10O)c2[C@@]34CCN5CC=C

InChI

InChI=1S/C38H40N2O8/c1-3-11-39-13-9-35-27-19-15-21(29(43)31(27)47-33(35)23(41)5-7-37(35,45)25(39)17-19)22-16-20-18-26-38(46)8-6-24(42)34-36(38,10-14-40(26)12-4-2)28(20)32(48-34)30(22)44/h3-4,15-16,25-26,33-34,43-46H,1-2,5-14,17-18H2/t25-,26-,33+,34+,35+,36+,37-,38-/m1/s1

IUPAC

(4R,4aS,7aR,12bS)-10-[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-10-yl]-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one

Country of Origin

CANADA

Product Format

Single Solution

Matrix

Acetonitrile