Analyte Name

Hydroxymelphalan-d4 Trifluoroacetic Acid Salt

Molecular Formula

C15H16D4ClF3N2O5

Molecular Weight

404.8

Accurate Mass

404.13

SMILES

OCCN(C([2H])([2H])C([2H])(Cl)[2H])C1=CC=C(C[C@H](N)C(O)=O)C=C1.FC(F)(C(O)=O)F

InChI

InChI=1S/C13H19ClN2O3.C2HF3O2/c14-5-6-16(7-8-17)11-3-1-10(2-4-11)9-12(15)13(18)19;3-2(4,5)1(6)7/h1-4,12,17H,5-9,15H2,(H,18,19);(H,6,7)/i5D2,6D2;

IUPAC

(S)-2-amino-3-(4-((2-chloroethyl-1,1,2,2-d4)(2-hydroxyethyl)amino)phenyl)propanoic acid--2,2,2-trifluoroacetic acid (1/1)

Unlabelled CAS Number

61733-01-5 (free amine)

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat