Norbuprenorphine 3-Beta-D-Glucuronide O-Methyl Triisobutyraldehyde N-2,2,2-Trifluoroacetaldehyde

Analyte Name

Norbuprenorphine 3-beta-D-Glucuronide O-Methyl Triisobutyraldehyde N-2,2,2-Trifluoroacetaldehyde

Molecular Formula

C₄₆H₆₂F₃NO₁₄

Molecular Weight

909.98

Accurate Mass

909.41

SMILES

[H][C@@](C1)(C(C)(O)C(C)(C)C)[C@@](CC2)(OC)[C@H]3[C@@]4([C@@]12[C@H](N(C(C(F)(F)F)=O)CC4)C5)C6=C5C=CC(O[C@@H]7O[C@H](C(OC)=O)[C@@H](OC(C(C)C)=O)[C@H](OC(C(C)C)=O)[C@H]7OC(C(C)C)=O)=C6O3

InChI

InChI=1S/C46H62F3NO14/c1-21(2)34(51)60-30-31(61-35(52)22(3)4)33(62-36(53)23(5)6)38(63-32(30)37(54)57-11)59-25-14-13-24-19-27-43-15-16-45(58-12,26(20-43)42(10,56)41(7,8)9)39-44(43,28(24)29(25)64-39)17-18-50(27)40(55)46(47,48)49/h13-14,21-23,26-27,30-33,38-39,56H,15-20H2,1-12H3/t26-,27-,30+,31+,32+,33-,38-,39-,42?,43-,44+,45-/m1/s1

IUPAC

(2S,3R,4S,5S,6S)-2-(((4R,4aS,6R,7R,7aR,12bS)-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-3-(2,2,2-trifluoroacetyl)-1,2,3,4,5,6,7,7a-octahydro-4a,7-ethano-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl)oxy)-6-(methoxycarbonyl)tetrahydro-2H-pyran-3,4,5-triyl tris(2-methylpropanoate)

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat