Analyte Name

Methyl-5a-naltrexol Bromide

CAS Number

1067643-17-7

Molecular Formula

C21H28NO4 . Br

Molecular Weight

438.36

Accurate Mass

437.12

SMILES

O[C@@]1(CC[C@H](O)[C@]2([H])OC3=C4O)[C@]52C3=C(C=C4)C[C@@]1([H])[N+](C)(CC6CC6)CC5.[Br-]

InChI

InChI=1S/C21H27NO4.BrH/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13;/h4-5,12,15-16,19,24-25H,2-3,6-11H2,1H3;1H/t15-,16+,19-,20-,21+,22?;/m0./s1

IUPAC

(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-3-methyl-2,3,4,4a,5,6,7,7a-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium bromide

Alternate CAS Number

1067643-44-0

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat