| SpectraBase Compound ID | Dor7LoEpll1 |
|---|---|
| InChI | InChI=1S/C22H27NO3/c24-22(23-11-3-4-12-23)21-17-6-2-1-5-15(17)7-9-18(21)16-8-10-19-20(13-16)26-14-25-19/h7-10,13,15,17-18,21H,1-6,11-12,14H2/t15-,17+,18-,21-/m1/s1 |
| InChIKey | QXSFPRUSCMGQOM-LNNXQNCSSA-N |
| Mol Weight | 353.46 g/mol |
| Molecular Formula | C22H27NO3 |
| Exact Mass | 353.199094 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | DH4ZWMtoLI2 |
|---|---|
| Name | Cyclostachnine |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 353.199093730 u |
| Formula | C22H27NO3 |
| InChI | InChI=1S/C22H27NO3/c24-22(23-11-3-4-12-23)21-17-6-2-1-5-15(17)7-9-18(21)16-8-10-19-20(13-16)26-14-25-19/h7-10,13,15,17-18,21H,1-6,11-12,14H2/t15-,17+,18-,21-/m1/s1 |
| InChIKey | QXSFPRUSCMGQOM-LNNXQNCSSA-N |
| Molecular Weight | 353.462 g/mol |
| SMILES | C(=O)(N1CCCC1)[C@]1([C@](C=C[C@@]2([C@]1([H])CCCC2)[H])(C1=CC=C2OCOC2=C1)[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.808903 |