Analyte Name

2,2'-Bis(N-Methyl Naltrexone) bis(2,2,2-trifluoroacetate)

Molecular Formula

C42H50N2O8.2C2F3O2

Molecular Weight

936.89

Accurate Mass

936.3268

SMILES

C[N@+]1(CC2CC2)CC[C@]34[C@H]5Oc6c(O)c(cc(C[C@@H]1[C@]3(O)CCC5=O)c46)c7cc8C[C@@H]9[C@]%10(O)CCC(=O)[C@@H]%11Oc(c7O)c8[C@]%10%11CC[N@+]9(C)CC%12CC%12.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F

InChI

InChI=1S/C42H48N2O8.2C2HF3O2/c1-43(19-21-3-4-21)13-11-39-31-23-15-25(33(47)35(31)51-37(39)27(45)7-9-41(39,49)29(43)17-23)26-16-24-18-30-42(50)10-8-28(46)38-40(42,32(24)36(52-38)34(26)48)12-14-44(30,2)20-22-5-6-22;2*3-2(4,5)1(6)7/h15-16,21-22,29-30,37-38,49-50H,3-14,17-20H2,1-2H3;2*(H,6,7)/t29-,30-,37+,38+,39+,40+,41-,42-,43-,44-;;/m1../s1

IUPAC

(3R,4R,4aS,7aR,12bS)-10-[(3R,4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-10-yl]-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;bis(2,2,2-trifluoroacetate)

Country of Origin

CANADA

Product Format

Neat