SpectraBase Compound ID | 6OuGMi7ITLS |
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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 |
SpectraBase Spectrum ID | 6PUZpy6JXH0 |
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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 |