| SpectraBase Compound ID | 2PeL30zbQJz |
|---|---|
| InChI | InChI=1S/C28H31NO5.CH4O3S/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21;1-5(2,3)4/h6-16,23,29-30H,17H2,1-5H3;1H3,(H,2,3,4) |
| InChIKey | HODFCFXCOMKRCG-UHFFFAOYSA-N |
| Mol Weight | 557.66 g/mol |
| Molecular Formula | C29H35NO8S |
| Exact Mass | 557.208338 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DxpSu1hHqde |
|---|---|
| Name | Bitolterol mesylate in kbr |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 557.208338257 u |
| Formula | C29H35NO8S |
| InChI | InChI=1S/C28H31NO5.CH4O3S/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21;1-5(2,3)4/h6-16,23,29-30H,17H2,1-5H3;1H3,(H,2,3,4) |
| InChIKey | HODFCFXCOMKRCG-UHFFFAOYSA-N |
| Molecular Weight | 557.658 g/mol |
| SMILES | OC(CNC(C)(C)C)C1=CC=C(C(=C1)OC(C1=CC=C(C)C=C1)=O)OC(C1=CC=C(C)C=C1)=O.OS(C)(=O)=O |