Analyte Name

Gadobenic Acid Disodium Salt

CAS Number

113662-22-9

Molecular Formula

C22 H24 Gd N3 Na2 O11

Molecular Weight

711.68

Accurate Mass

712.06

SMILES

O=C1O[Gd+3]23(OC(CN(CC(O3)=O)CCN(CCN(CC(O2)=O)C4COCC5=CC=CC=C5)C1)=O)OC4=O.[Na].[Na]

InChI

InChI=1S/C22H31N3O11.Gd.2Na/c26-18(27)10-23(6-7-24(11-19(28)29)12-20(30)31)8-9-25(13-21(32)33)17(22(34)35)15-36-14-16-4-2-1-3-5-16;;;/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35);;;/q;+8;;/p-5

IUPAC

Gadolinate(2-), [4-(carboxy-?O)-5,8,11-tris[(carboxy-?O)methyl]-1-phenyl-2-oxa-5,8,11-triazatridecan-13-oato(5-)-?N5,?N8,?N11,?O13]-, disodium 

Alternate CAS Number

Free acid: 113662-23-0

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Impurity

Product Format

Neat