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Marchantin-A

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

Marchantin-A
SpectraBase Compound ID KEBRiCulOjR
InChI InChI=1S/C28H24O5/c29-24-6-2-4-21-12-9-18-10-13-22(14-11-18)32-26-17-20(16-25(30)27(26)31)8-7-19-3-1-5-23(15-19)33-28(21)24/h1-6,10-11,13-17,29-31H,7-9,12H2
InChIKey LLMFFOXSSQHNFR-UHFFFAOYSA-N
Mol Weight 440.5 g/mol
Molecular Formula C28H24O5
Exact Mass 440.162374 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 8uwQyI7irxF
Name Marchantin-A
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 440.162373868 u
Formula C28H24O5
InChI InChI=1S/C28H24O5/c29-24-6-2-4-21-12-9-18-10-13-22(14-11-18)32-26-17-20(16-25(30)27(26)31)8-7-19-3-1-5-23(15-19)33-28(21)24/h1-6,10-11,13-17,29-31H,7-9,12H2
InChIKey LLMFFOXSSQHNFR-UHFFFAOYSA-N
Molecular Weight 440.495 g/mol
SMILES C=1(O)C=CC=C2CCC3=CC=C(OC=4C(=C(C=C(CCC=5C=CC=C(OC12)C5)C4)O)O)C=C3
Spectrum/Structure Validation Score (Vapor Phase IR) 0.918519