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1,3,7-Tribenzylxanthine

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

1,3,7-Tribenzylxanthine
SpectraBase Compound ID 2zJQifsgBq4
InChI InChI=1S/C26H22N4O2/c31-25-23-24(27-19-28(23)16-20-10-4-1-5-11-20)29(17-21-12-6-2-7-13-21)26(32)30(25)18-22-14-8-3-9-15-22/h1-15,19H,16-18H2
InChIKey IINZIKWQHUFYDS-UHFFFAOYSA-N
Mol Weight 422.49 g/mol
Molecular Formula C26H22N4O2
Exact Mass 422.174276 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Dz23AH4luSg
Name 1,3,7-Tribenzylxanthine
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 422.174275962 u
Formula C26H22N4O2
InChI InChI=1S/C26H22N4O2/c31-25-23-24(27-19-28(23)16-20-10-4-1-5-11-20)29(17-21-12-6-2-7-13-21)26(32)30(25)18-22-14-8-3-9-15-22/h1-15,19H,16-18H2
InChIKey IINZIKWQHUFYDS-UHFFFAOYSA-N
Molecular Weight 422.488 g/mol
SMILES C1=2N(C(=O)N(C(C2N(CC2=CC=CC=C2)C=N1)=O)CC=1C=CC=CC1)CC1=CC=CC=C1