| SpectraBase Compound ID | 1Uqaw7P7CQh |
|---|---|
| InChI | InChI=1S/C20H25N3O2.C4H4O4/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13;5-3(6)1-2-4(7)8/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25);1-2H,(H,5,6)(H,7,8)/b;2-1-/t13-,14+,18-;/m1./s1 |
| InChIKey | NOFOWWRHEPHDCY-DAUURJMHSA-N |
| Mol Weight | 455.51 g/mol |
| Molecular Formula | C24H29N3O6 |
| Exact Mass | 455.205636 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BZ9WlOKdDbP |
|---|---|
| Name | Methylergonovine maleate in kbr |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 455.205635660 u |
| Formula | C24H29N3O6 |
| InChI | InChI=1S/C20H25N3O2.C4H4O4/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13;5-3(6)1-2-4(7)8/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25);1-2H,(H,5,6)(H,7,8)/b;2-1-/t13-,14+,18-;/m1./s1 |
| InChIKey | NOFOWWRHEPHDCY-DAUURJMHSA-N |
| SMILES | OC(\C=C/C(=O)O)=O.N([C@](CO)(CC)[H])C([C@@]1(C=C2[C@@](CC=3C=4C2=CC=CC4NC3)(N(C1)C)[H])[H])=O |