MOLI001024
Molecular Formula:
C29H47GdN4O16+2
InChI: InChI=1/C22H31N3O11.C7H17NO5.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;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);4-13H,2-3H2,1H3;/q;;+3/p-1/t;4-,5+,6+,7+;/m.0./s1/fC22H29N3O11.C7H17NO5.Gd.H/h26,28,34H;;;/q-2;;m;+1
InChIKey: InChIKey=CJORWGYBYNJSPN-CEUDECODDN
SMILES: [H+].CNCC(C(C(C(CO)O)O)O)O.C1=CC=C(C=C1)COCC(C(=O)O)N(CCN(CCN(CC(=O)O)CC(=O)[O-])CC(=O)O)CC(=O)[O-].[Gd+3]
Names:
MOLI001024
2-[2-[2-(carboxylatomethyl-(carboxymethyl)amino)ethyl-(carboxymethyl)amino]ethyl-(1-carboxy-2-phenylmethoxy-ethyl)amino]acetate; gadolinium(+3) cation; hydrogen(+1) cation; (2R,3R,4R,5S)-6-methylaminohexane-1,2,3,4,5-pentol
Registries:
PubChem CID 6326957
PubChem ID 978
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