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Pestheic acid, 3me derivative

View entire compound with spectra: 1 NMR, and 1 FTIR

Pestheic acid, 3me derivative
SpectraBase Compound ID ByuF3ImwN7g
InChI InChI=1S/C20H21ClO8/c1-10-7-12(24-2)15(20(23)28-6)13(8-10)29-17-11(19(22)27-5)9-14(25-3)16(21)18(17)26-4/h7-9H,1-6H3
InChIKey KQLGRTDZWDZSMX-UHFFFAOYSA-N
Mol Weight 424.83 g/mol
Molecular Formula C20H21ClO8
Exact Mass 424.092495 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID DKOxzOEBoEW
Name Pestheic acid, 3me derivative
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 424.092495328 u
Formula C20H21ClO8
InChI InChI=1S/C20H21ClO8/c1-10-7-12(24-2)15(20(23)28-6)13(8-10)29-17-11(19(22)27-5)9-14(25-3)16(21)18(17)26-4/h7-9H,1-6H3
InChIKey KQLGRTDZWDZSMX-UHFFFAOYSA-N
Molecular Weight 424.833 g/mol
SMILES C(C1=C(C=C(C=C1OC)C)OC1=C(C(=C(C=C1C(=O)OC)OC)Cl)OC)(=O)OC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.951007