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2-[3-(1,3-diketo-5-nitro-isoindolin-2-yl)propanoylamino]-4,5-dimethoxy-benzoic acid
SpectraBase Compound ID Fq0bldwGNSC
InChI InChI=1S/C20H17N3O9/c1-31-15-8-13(20(27)28)14(9-16(15)32-2)21-17(24)5-6-22-18(25)11-4-3-10(23(29)30)7-12(11)19(22)26/h3-4,7-9H,5-6H2,1-2H3,(H,21,24)(H,27,28)
InChIKey DQMKGMNNEBDSHV-UHFFFAOYSA-N
Mol Weight 443.37 g/mol
Molecular Formula C20H17N3O9
Exact Mass 443.096479 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID AzNek0rO03s
Name 2-[3-(1,3-diketo-5-nitro-isoindolin-2-yl)propanoylamino]-4,5-dimethoxy-benzoic acid
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Formula C20H17N3O9
InChI InChI=1S/C20H17N3O9/c1-31-15-8-13(20(27)28)14(9-16(15)32-2)21-17(24)5-6-22-18(25)11-4-3-10(23(29)30)7-12(11)19(22)26/h3-4,7-9H,5-6H2,1-2H3,(H,21,24)(H,27,28)
InChIKey DQMKGMNNEBDSHV-UHFFFAOYSA-N
Molecular Weight 443.368 g/mol
SMILES N(c1c(C(=O)O)cc(c(c1)OC)OC)C(CCN1C(c2cc(N(=O)=O)ccc2C1=O)=O)=O
SPLASH splash10-0532-3910000000-6f52fb88df1145d2a927
Synonyms 4,5-Dimethoxy-2-[3-(5-nitro-1,3-dioxo-isoindolin-2-yl)propanoylamino]benzoic acid 4,5-Dimethoxy-2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzoic acid 4,5-Dimethoxy-2-[3-[5-nitro-1,3-bis(oxidanylidene)isoindol-2-yl]propanoylamino]benzoic acid 4,5-Dimethoxy-2-[[3-(5-nitro-1,3-dioxo-2-isoindolyl)-1-oxopropyl]amino]benzoic acid 4,5-Dimethoxy-2-{[3-(5-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}benzoic acid
Wiley ID 1442974