| SpectraBase Compound ID | CNfnhh53Pii |
|---|---|
| InChI | InChI=1S/C25H28O5/c1-24(2)9-7-15-11-14(5-6-18(15)29-24)19-12-17(26)22-21(28-19)13-20-16(23(22)27)8-10-25(3,4)30-20/h5-6,11,13,19,27H,7-10,12H2,1-4H3 |
| InChIKey | QSAGUVMYNHRPAW-UHFFFAOYSA-N |
| Mol Weight | 408.49 g/mol |
| Molecular Formula | C25H28O5 |
| Exact Mass | 408.193674 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 3B5m0Hg8sjw |
|---|---|
| Name | Paratocarpin-J |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 408.193673997 u |
| Formula | C25H28O5 |
| InChI | InChI=1S/C25H28O5/c1-24(2)9-7-15-11-14(5-6-18(15)29-24)19-12-17(26)22-21(28-19)13-20-16(23(22)27)8-10-25(3,4)30-20/h5-6,11,13,19,27H,7-10,12H2,1-4H3 |
| InChIKey | QSAGUVMYNHRPAW-UHFFFAOYSA-N |
| Molecular Weight | 408.494 g/mol |
| SMILES | C1(=O)CC(OC=2C1=C(O)C=1CCC(C)(C)OC1C2)C1=CC=C2OC(C)(C)CCC2=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.917558 |