Analyte Name

(R)-Tianeptine-D12

Molecular Formula

C21 D12 H13 Cl N2 O4 S

Molecular Weight

449.026

Accurate Mass

448.198

SMILES

[2H]C([2H])(N[C@@H]1c2ccccc2N(C)S(=O)(=O)c3cc(Cl)ccc13)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O

InChI

InChI=1S/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)/t21-/m1/s1/i2D2,3D2,4D2,7D2,10D2,13D2

IUPAC

7-[[(11R)-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl]amino]-2,2,3,3,4,4,5,5,6,6,7,7-dodecadeuterioheptanoic acid

Unlabelled CAS Number

866453-90-9

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Stable Isotope Labelled

Product Format

Neat