Analyte Name

Deferasirox-D8 Ferrate(III) Tripotassium Complex Methanoate Hydrate

Molecular Formula

C44H28D8FeK3N6O12

Molecular Weight

1021.99

Accurate Mass

1021.11

SMILES

O=C([O-])C(C([2H])=C1[2H])=C([2H])C([2H])=C1N2N=C3N=C2C(C=CC=C4)=C4O[Fe@@](OC5=C6C=CC=C5)(OC7=CC=CC=C7C8=NN(C9=C([2H])C([2H])=C(C([O-])=O)C([2H])=C9[2H])C6=N8)OC%10=CC=CC=C%103.CO.CO.O.O.[K+].[K+].[K+]

InChI

InChI=1S/2C21H15N3O4.2CH4O.Fe.3K.2H2O/c2*25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28;2*1-2;;;;;;/h2*1-12,25-26H,(H,27,28);2*2H,1H3;;;;;2*1H2/q;;;;+4;3*+1;;/p-6/i2*9D,10D,11D,12D;;;;;;;;

IUPAC

tripotassium;4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]-2,3,5,6-tetradeuteriobenzoate;iron;methanol;dihydrate

Unlabelled CAS Number

554445-58-8

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat