| SpectraBase Compound ID | 2ivSE6iUKSE |
|---|---|
| InChI | InChI=1S/C19H25N3O2.C4H4O4/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13;5-3(6)1-2-4(7)8/h3-5,8,11,13,15,17,20,23H,6-7,9-10H2,1-2H3,(H,21,24);1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,13+,15?,17+;/m0./s1 |
| InChIKey | PNKILJWRATUJJO-LAOIGTLGSA-N |
| Mol Weight | 443.5 g/mol |
| Molecular Formula | C23H29N3O6 |
| Exact Mass | 443.205636 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | CSMsuDdb9ay |
|---|---|
| Name | Ergonovine maleate in kbr |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 443.205635660 u |
| Formula | C23H29N3O6 |
| InChI | InChI=1S/C19H25N3O2.C4H4O4/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13;5-3(6)1-2-4(7)8/h3-5,8,11,13,15,17,20,23H,6-7,9-10H2,1-2H3,(H,21,24);1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,13+,15?,17+;/m0./s1 |
| InChIKey | PNKILJWRATUJJO-LAOIGTLGSA-N |
| SMILES | N(C([C@@]1(CC2[C@@](CC=3C4=C(C=CC=C24)NC3)(N(C1)C)[H])[H])=O)[C@](CO)(C)[H].OC(\C=C/C(=O)O)=O |