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2-[3-(1,3-Dioxopentyl)-4,5-dihydroxy-9,10-dioxo-2-anthracenyl]acetic acid

View entire compound with spectra: 1 NMR, and 1 MS (GC)

2-[3-(1,3-Dioxopentyl)-4,5-dihydroxy-9,10-dioxo-2-anthracenyl]acetic acid
SpectraBase Compound ID Bkr8licLQIx
InChI InChI=1S/C21H16O8/c1-2-10(22)8-14(24)16-9(7-15(25)26)6-12-18(20(16)28)21(29)17-11(19(12)27)4-3-5-13(17)23/h3-6,23,28H,2,7-8H2,1H3,(H,25,26)
InChIKey OSKHFTHBEFJNCM-UHFFFAOYSA-N
Mol Weight 396.35 g/mol
Molecular Formula C21H16O8
Exact Mass 396.084517 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CDELa0rrnqj
Name 2-[3-(1,3-Dioxopentyl)-4,5-dihydroxy-9,10-dioxo-2-anthracenyl]acetic acid
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 396.084517467 u
Formula C21H16O8
InChI InChI=1S/C21H16O8/c1-2-10(22)8-14(24)16-9(7-15(25)26)6-12-18(20(16)28)21(29)17-11(19(12)27)4-3-5-13(17)23/h3-6,23,28H,2,7-8H2,1H3,(H,25,26)
InChIKey OSKHFTHBEFJNCM-UHFFFAOYSA-N
Molecular Weight 396.351 g/mol
SMILES C1=2C(C3=C(O)C=CC=C3C(C2C=C(C(=C1O)C(CC(=O)CC)=O)CC(=O)O)=O)=O