| SpectraBase Compound ID | 8lPTOQh2PGX |
|---|---|
| InChI | InChI=1S/C20H22N2.2C4H4O4/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19;2*5-3(6)1-2-4(7)8/h2-7,12H,8-11,13-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1- |
| InChIKey | SGHXFFAHXTZRQM-SPIKMXEPSA-N |
| Mol Weight | 522.55 g/mol |
| Molecular Formula | C28H30N2O8 |
| Exact Mass | 522.200216 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4ItiLH7FlMf |
|---|---|
| Name | Azatadine maleate in kbr |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 522.200215926 u |
| Formula | C28H30N2O8 |
| InChI | InChI=1S/C20H22N2.2C4H4O4/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19;2*5-3(6)1-2-4(7)8/h2-7,12H,8-11,13-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1- |
| InChIKey | SGHXFFAHXTZRQM-SPIKMXEPSA-N |
| SMILES | C12=C(N=CC=C2)C(C=2C=CC=CC2CC1)=C1CCN(CC1)C.OC(\C=C/C(=O)O)=O.OC(\C=C/C(=O)O)=O |