| Chemical & Physical Properties | |
|---|---|
| CAS Number | 113662-23-0 |
| Catalog No. | 2A-9059956 |
| Chinese Name | gadobenic acid |
| Synonyms | Gadobenic Acid |
| Molecular Formula | C22H28GdN3O11 |
| Molecular Weight | 667.72100 |
| Application | Gadolinic acid is a complex of gadolinium and the ligand BOPTA, and is a magnetic resonance imaging (MRI) contrast agent [1]. |
| SMILES | O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])C(COCc1ccccc1)C(=O)[O-].[Gd+3].[H+].[H+] |
| InChI | InChI=1S/C22H31N3O11.2C7H17NO5.Gd/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;2*1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35);2*4-13H,2-3H2,1H3;/q;;;+3/p-3/t;2*4-,5+,6+,7+;/m.00./s1 |
| InChI Key | MXZROTBGJUUXID-UHFFFAOYSA-K |
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