| SpectraBase Compound ID | 4WRB94TDs3d |
|---|---|
| InChI | InChI=1S/C21H27N3O2.C4H4O4/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14;5-3(6)1-2-4(7)8/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26);1-2H,(H,5,6)(H,7,8)/b;2-1- |
| InChIKey | LWYXFDXUMVEZKS-BTJKTKAUSA-N |
| Mol Weight | 469.54 g/mol |
| Molecular Formula | C25H31N3O6 |
| Exact Mass | 469.221286 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HqZgQcDUrpP |
|---|---|
| Name | Methysergide maleate in kbr |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 469.221285724 u |
| Formula | C25H31N3O6 |
| InChI | InChI=1S/C21H27N3O2.C4H4O4/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14;5-3(6)1-2-4(7)8/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26);1-2H,(H,5,6)(H,7,8)/b;2-1- |
| InChIKey | LWYXFDXUMVEZKS-BTJKTKAUSA-N |
| SMILES | N(C(C1C=C2C(N(C1)C)CC=1C3=C2C=CC=C3N(C1)C)=O)C(CO)CC.OC(\C=C/C(=O)O)=O |