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Neohydroxytopsentin

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

Neohydroxytopsentin
SpectraBase Compound ID 7qcTv1AemDt
InChI InChI=1S/C20H14N4O3/c25-10-1-3-16-12(5-10)14(7-21-16)18-9-23-20(24-18)19(27)15-8-22-17-4-2-11(26)6-13(15)17/h1-9,21-22,25-26H,(H,23,24)
InChIKey XHMFFEMVQURDBA-UHFFFAOYSA-N
Mol Weight 358.36 g/mol
Molecular Formula C20H14N4O3
Exact Mass 358.10659 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID G7GWzwQ7QxW
Name Neohydroxytopsentin
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 358.106590324 u
Formula C20H14N4O3
InChI InChI=1S/C20H14N4O3/c25-10-1-3-16-12(5-10)14(7-21-16)18-9-23-20(24-18)19(27)15-8-22-17-4-2-11(26)6-13(15)17/h1-9,21-22,25-26H,(H,23,24)
InChIKey XHMFFEMVQURDBA-UHFFFAOYSA-N
Molecular Weight 358.357 g/mol
SMILES C=1(C(C=2NC(C=3C=4C(=CC=C(C4)O)NC3)=CN2)=O)C2=C(C=CC(=C2)O)NC1