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Acetylroxatidine

View entire compound with spectra: 1 FTIR, and 2 MS (GC)

Acetylroxatidine
SpectraBase Compound ID GTpyokwH5h3
InChI InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-10-5-13-24-18-8-6-17(7-9-18)14-21-11-3-2-4-12-21/h6-9H,2-5,10-15H2,1H3,(H,20,23)
InChIKey WQGSSNJAKFBBHW-UHFFFAOYSA-N
Mol Weight 348.44 g/mol
Molecular Formula C19H28N2O4
Exact Mass 348.204907 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 6jCdDtv9AQ9
Name Acetylroxatidine
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 348.204907386 u
Formula C19H28N2O4
InChI InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-10-5-13-24-18-8-6-17(7-9-18)14-21-11-3-2-4-12-21/h6-9H,2-5,10-15H2,1H3,(H,20,23)
InChIKey WQGSSNJAKFBBHW-UHFFFAOYSA-N
Molecular Weight 348.443 g/mol
SMILES N(CCCOc1ccc(cc1)CN1CCCCC1)C(=O)COC(=O)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.93369