Analyte Name

Amitriptyline N-beta-D-Glucuronide-d3

Molecular Formula

C26 D3 H28 N O6

Molecular Weight

456.546

Accurate Mass

456.234

SMILES

[2H]C([2H])([2H])[N+](C)(CCC=C1c2ccccc2CCc3ccccc13)[C@@H]4O[C@@H]([C@@H](O)[C@@H](O)[C@H]4O)C(=O)[O-]

InChI

InChI=1S/C26H31NO6/c1-27(2,25-23(30)21(28)22(29)24(33-25)26(31)32)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12,21-25,28-30H,7,13-15H2,1-2H3/t21-,22+,23-,24+,25-/m1/s1/i1D3/t21-,22+,23-,24+,25-,27?

IUPAC

(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]-(trideuteriomethyl)azaniumyl]oxane-2-carboxylate

Unlabelled CAS Number

112806-33-4

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Stable Isotope Labelled

Product Format

Neat