Analyte Name

Linagliptin Dimer Impurity 1 (Mixture of Diastereomers)

Molecular Formula

C52H59N17O4

Molecular Weight

986.16

Accurate Mass

985.49

SMILES

O=C(N1CC2=NC(CC(NC3CN(C(N4CC#CC)=NC(N(C)C(N5CC6=NC(C)=C7C=CC=CC7=N6)=O)=C4C5=O)CC(N)C3)C)=C8C=CC=CC8=N2)N(C)C9=C(N(CC#CC)C(N%10C[C@H](N)CCC%10)=N9)C1=O

InChI

InChI=1S/C52H59N17O4/c1-7-9-22-66-43-45(60-49(66)64-21-15-16-33(53)26-64)62(5)52(73)69(47(43)70)30-42-58-39-20-14-12-18-37(39)40(59-42)24-31(3)55-35-25-34(54)27-65(28-35)50-61-46-44(67(50)23-10-8-2)48(71)68(51(72)63(46)6)29-41-56-32(4)36-17-11-13-19-38(36)57-41/h11-14,17-20,31,33-35,55H,15-16,21-30,53-54H2,1-6H3/t31?,33-,34?,35?/m1/s1

IUPAC

1-((4-(2-((5-amino-1-(7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperidin-3-yl)amino)propyl)quinazolin-2-yl)methyl)-8-((R)-3-aminopiperidin-1-yl)-7-(but-2-yn-1-yl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione

Country of Origin

CANADA

Product Format

Neat