Gadobutrol

Molecular Weight (g/mol)

604.7

Molecular Formula

C18H31GdN4O9

InChI

InChI=1S/C18H34N4O9.Gd/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31;/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31);/q;+3/p-3/t14-,15-;/m1./s1

InChIKey

ZPDFIIGFYAHNSK-CTHHTMFSSA-K

SMILES

C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])[C@H](CO)[C@@H](CO)O)CC(=O)[O-].[Gd+3]

IUPAC Name

2-[4,10-bis(carboxylatomethyl)-7-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)

Exact Mass (Da)

605.13321

Monoisotopic Mass (Da)

605.13321