| SpectraBase Compound ID | FP3lREY3jrF |
|---|---|
| InChI | InChI=1S/C23H30O4/c1-14(10-11-23(5)16(3)7-9-20(25)17(23)4)6-8-18-21(26)12-15(2)19(13-24)22(18)27/h6,10-13,16-17,26-27H,7-9H2,1-5H3/b11-10+,14-6+/t16-,17+,23+/m1/s1 |
| InChIKey | AQCKKGIVKOHRLM-HBFAXEOFSA-N |
| Mol Weight | 370.49 g/mol |
| Molecular Formula | C23H30O4 |
| Exact Mass | 370.214409 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 7cttBvlWi3E |
|---|---|
| Name | Cylindrol B |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 370.214409442 u |
| Formula | C23H30O4 |
| InChI | InChI=1S/C23H30O4/c1-14(10-11-23(5)16(3)7-9-20(25)17(23)4)6-8-18-21(26)12-15(2)19(13-24)22(18)27/h6,10-13,16-17,26-27H,7-9H2,1-5H3/b11-10+,14-6+/t16-,17+,23+/m1/s1 |
| InChIKey | AQCKKGIVKOHRLM-HBFAXEOFSA-N |
| Molecular Weight | 370.489 g/mol |
| SMILES | C1(O)=C(C(O)=CC(C)=C1C=O)C\C=C/(C)\C=C\[C@@]1(C)[C@](C)(CCC([C@@]1(C)[H])=O)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.879048 |