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Xanthinol niacinate

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

Xanthinol niacinate
SpectraBase Compound ID 4BwoWHY7d9y
InChI InChI=1S/C13H21N5O4.C6H5NO2/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2;8-6(9)5-2-1-3-7-4-5/h8-9,19-20H,4-7H2,1-3H3;1-4H,(H,8,9)
InChIKey GEPMAHVDJHFBJI-UHFFFAOYSA-N
Mol Weight 434.45 g/mol
Molecular Formula C19H26N6O6
Exact Mass 434.191383 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5toz0TDofXp
Name Xanthinol niacinate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 434.191382575 u
Formula C19H26N6O6
InChI InChI=1S/C13H21N5O4.C6H5NO2/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2;8-6(9)5-2-1-3-7-4-5/h8-9,19-20H,4-7H2,1-3H3;1-4H,(H,8,9)
InChIKey GEPMAHVDJHFBJI-UHFFFAOYSA-N
Molecular Weight 434.453 g/mol
SMILES C(=O)(O)C1=CC=CN=C1.C(C(CN(CCO)C)O)N1C2=C(N(C)C(=O)N(C2=O)C)N=C1