Analyte Name

Siponimod Impurity K Nitrosamine

Molecular Formula

C58 H69 F6 N5 O7

Molecular Weight

1062.188

Accurate Mass

1061.51

SMILES

CCc1cc(ccc1CN(CC(COC(=O)C2CN(Cc3ccc(cc3CC)\C(=N\OCc4ccc(C5CCCCC5)c(c4)C(F)(F)F)\C)C2)C(=O)O)N=O)\C(=N\OCc6ccc(C7CCCCC7)c(c6)C(F)(F)F)\C

InChI

InChI=1S/C58H69F6N5O7/c1-5-41-27-45(37(3)65-75-34-39-17-23-51(43-13-9-7-10-14-43)53(25-39)57(59,60)61)19-21-47(41)29-68-30-49(31-68)56(72)74-36-50(55(70)71)33-69(67-73)32-48-22-20-46(28-42(48)6-2)38(4)66-76-35-40-18-24-52(44-15-11-8-12-16-44)54(26-40)58(62,63)64/h17-28,43-44,49-50H,5-16,29-36H2,1-4H3,(H,70,71)/b65-37+,66-38+

IUPAC

2-[[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carbonyl]oxymethyl]-3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl-nitrosoamino]propanoic acid

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Contaminant

Product Format

Neat