Analyte Name

Letrozole-D4 carbinol Glucuronide

CAS Number

1361326-43-3

Molecular Formula

C21 D4 H14 N2 O7

Molecular Weight

414.401

Accurate Mass

414.137

SMILES

[2H]c1c([2H])c(C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O)c3ccc(cc3)C#N)c([2H])c([2H])c1C#N

InChI

InChI=1S/C21H18N2O7/c22-9-11-1-5-13(6-2-11)18(14-7-3-12(10-23)4-8-14)29-21-17(26)15(24)16(25)19(30-21)20(27)28/h1-8,15-19,21,24-26H,(H,27,28)/t15-,16-,17+,19-,21+/m0/s1/i1D,2D,5D,6D/t15-,16-,17+,18?,19-,21+

IUPAC

(2S,3S,4S,5R,6R)-6-[(4-cyanophenyl)-(4-cyano-2,3,5,6-tetradeuteriophenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat