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Tridentochinon acetate
SpectraBase Compound ID 6OuGMi7ITLS
InChI InChI=1S/C28H36O5/c1-17-9-7-11-18(2)13-15-21-24(30)27-23(25(31)26(21)32-20(4)29)22(28(5,6)33-27)16-14-19(3)12-8-10-17/h9,12-13,22H,7-8,10-11,14-16H2,1-6H3/b17-9+,18-13+,19-12+
InChIKey JCJUZHSJUCBSTE-FFGSEWCMSA-N
Mol Weight 452.6 g/mol
Molecular Formula C28H36O5
Exact Mass 452.256274 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 6PUZpy6JXH0
Name Tridentochinon acetate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 452.256274254 u
Formula C28H36O5
InChI InChI=1S/C28H36O5/c1-17-9-7-11-18(2)13-15-21-24(30)27-23(25(31)26(21)32-20(4)29)22(28(5,6)33-27)16-14-19(3)12-8-10-17/h9,12-13,22H,7-8,10-11,14-16H2,1-6H3/b17-9+,18-13+,19-12+
InChIKey JCJUZHSJUCBSTE-FFGSEWCMSA-N
Molecular Weight 452.591 g/mol
SMILES C12=C3C(C(=C(C2=O)C\C=C\(CC\C=C\(CC\C=C\(CCC3C(O1)(C)C)C)C)C)OC(C)=O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.893933