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6-Phenoxyacetylaminopenicillan-3-acetic acid, anilide

View entire compound with spectra: 1 FTIR

6-Phenoxyacetylaminopenicillan-3-acetic acid, anilide
SpectraBase Compound ID AdUzp9XfJcy
InChI InChI=1S/C23H25N3O4S/c1-23(2)17(13-18(27)24-15-9-5-3-6-10-15)26-21(29)20(22(26)31-23)25-19(28)14-30-16-11-7-4-8-12-16/h3-12,17,20,22H,13-14H2,1-2H3,(H,24,27)(H,25,28)
InChIKey UWADBXYLNAVTHE-UHFFFAOYSA-N
Mol Weight 439.53 g/mol
Molecular Formula C23H25N3O4S
Exact Mass 439.156577 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 6HUXLO6860
Name 6-Phenoxyacetylaminopenicillan-3-acetic acid, anilide
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 439.156577467 u
Formula C23H25N3O4S
InChI InChI=1S/C23H25N3O4S/c1-23(2)17(13-18(27)24-15-9-5-3-6-10-15)26-21(29)20(22(26)31-23)25-19(28)14-30-16-11-7-4-8-12-16/h3-12,17,20,22H,13-14H2,1-2H3,(H,24,27)(H,25,28)
InChIKey UWADBXYLNAVTHE-UHFFFAOYSA-N
Molecular Weight 439.530 g/mol
SMILES C1=CC=CC=C1OCC(=O)NC1C2N(C(CC(NC=3C=CC=CC3)=O)C(C)(C)S2)C1=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.956511