| SpectraBase Compound ID | GCyJKv7pfbZ |
|---|---|
| InChI | InChI=1S/C29H35N3O4/c1-19(2)18-24-28(34)30-17-16-22-10-13-23(14-11-22)36-27(20(3)4)26(29(35)31-24)32-25(33)15-12-21-8-6-5-7-9-21/h5-17,19-20,24,26-27H,18H2,1-4H3,(H,30,34)(H,31,35)(H,32,33)/b15-12+,17-16-/t24?,26-,27-/m0/s1 |
| InChIKey | PIKYWSMFUHQKOS-LJWGILOZSA-N |
| Mol Weight | 489.6 g/mol |
| Molecular Formula | C29H35N3O4 |
| Exact Mass | 489.262757 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | KHafIKKI61G |
|---|---|
| Name | Sanjoinenine |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 489.262756615 u |
| Formula | C29H35N3O4 |
| InChI | InChI=1S/C29H35N3O4/c1-19(2)18-24-28(34)30-17-16-22-10-13-23(14-11-22)36-27(20(3)4)26(29(35)31-24)32-25(33)15-12-21-8-6-5-7-9-21/h5-17,19-20,24,26-27H,18H2,1-4H3,(H,30,34)(H,31,35)(H,32,33)/b15-12+,17-16-/t24?,26-,27-/m0/s1 |
| InChIKey | PIKYWSMFUHQKOS-LJWGILOZSA-N |
| Molecular Weight | 489.616 g/mol |
| SMILES | C1(NC(C(N\C=C/C2=CC=C(O[C@]([C@@]1(NC(\C=C\C1=CC=CC=C1)=O)[H])(C(C)C)[H])C=C2)=O)CC(C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.897184 |