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Difenoxin HC l inkbr

View entire compound with spectra: 1 Raman

Difenoxin HC l inkbr
SpectraBase Compound ID 1khzOkGrxGj
InChI InChI=1S/C28H28N2O2.ClH/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23;/h1-15H,16-21H2,(H,31,32);1H
InChIKey VMIZTXDGZPTKIK-UHFFFAOYSA-N
Mol Weight 461.01 g/mol
Molecular Formula C28H29ClN2O2
Exact Mass 460.191756 g/mol

Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID LRh4EeXm28p
Name Difenoxin HC l inkbr
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 460.191755880 u
Formula C28H29ClN2O2
InChI InChI=1S/C28H28N2O2.ClH/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23;/h1-15H,16-21H2,(H,31,32);1H
InChIKey VMIZTXDGZPTKIK-UHFFFAOYSA-N
Molecular Weight 461.005 g/mol
SMILES Cl.C1=CC=C(C=C1)C(C#N)(CCN1CCC(C(=O)O)(CC1)C1=CC=CC=C1)C1=CC=CC=C1
Spectrum/Structure Validation Score (Raman) 0.995523