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3-O-Demethyl-Digicitrin
SpectraBase Compound ID GIYYh0Qpcok
InChI InChI=1S/C20H20O10/c1-25-10-7-8(6-9(21)16(10)26-2)15-14(24)12(22)11-13(23)18(27-3)20(29-5)19(28-4)17(11)30-15/h6-7,21,23-24H,1-5H3
InChIKey SBECGZQEVBSJHM-UHFFFAOYSA-N
Mol Weight 420.37 g/mol
Molecular Formula C20H20O10
Exact Mass 420.105647 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID Hrp5UfhZmiq
Name 3-o-Demethyldigicitrin
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 420.105646834 u
Formula C20H20O10
InChI InChI=1S/C20H20O10/c1-25-10-7-8(6-9(21)16(10)26-2)15-14(24)12(22)11-13(23)18(27-3)20(29-5)19(28-4)17(11)30-15/h6-7,21,23-24H,1-5H3
InChIKey SBECGZQEVBSJHM-UHFFFAOYSA-N
Molecular Weight 420.370 g/mol
SMILES C=12OC(=C(C(C2=C(C(OC)=C(C1OC)OC)O)=O)O)C1=CC(=C(C(=C1)OC)OC)O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.942972