Analyte Name

Ademethionine (S-Methyl-13C) Disulfate Tosylate

Molecular Formula

C14¹³CH23N6O5S • C7H8O3S • H2O4S • HO 4S

Molecular Weight

767.77

Accurate Mass

767.1

SMILES

OS([O-])(=O)=O.[O-]S(O)(=O)=O.CC1=CC=C(S([O-])(=O)=O)C=C1.O[C@H]2[C@@H](O)[C@H](N3C=NC4=C3N=CN=C4[NH3+])O[C@@H]2C[S+]([13CH3])CC[C@]([H])([NH3+])C(O)=O

InChI

InChI=1S/C15H22N6O5S.C7H8O3S.2H2O4S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21;1-6-2-4-7(5-3-6)11(8,9)10;2*1-5(2,3)4/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);2-5H,1H3,(H,8,9,10);2*(H2,1,2,3,4)/t7-,8+,10+,11+,14+,27?;;;/m0.../s1/i1+1;;;

IUPAC

((S)-3-ammonio-3-carboxypropyl)(((2S,3S,4R,5R)-5-(6-ammonio-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(methyl-13C)sulfonium 4-methylbenzenesulfonate bis(hydrogen sulfate)

Unlabelled CAS Number

375798-66-6

SIL Type

Carbon

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat