| SpectraBase Compound ID | Di0gkMsJcgE |
|---|---|
| InChI | InChI=1S/C33H43N5O5/c1-18(2)13-26-30(40)37-12-8-11-27(37)33(42-6)38(26)31(41)32(43-33,19(3)4)35-29(39)21-14-23-22-9-7-10-24-28(22)20(16-34-24)15-25(23)36(5)17-21/h7,9-10,14,16,18-19,21,25-27,34H,8,11-13,15,17H2,1-6H3,(H,35,39)/t21?,25-,26+,27+,32?,33+/m1/s1 |
| InChIKey | IBKONBFVCDMGDA-DOLDTXBQSA-N |
| Mol Weight | 589.7 g/mol |
| Molecular Formula | C33H43N5O5 |
| Exact Mass | 589.326419 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 722yVH4ngNk |
|---|---|
| Name | 12'-O-Methyl-.alpha.-ergokryptine |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C33H43N5O5 |
| InChI | InChI=1S/C33H43N5O5/c1-18(2)13-26-30(40)37-12-8-11-27(37)33(42-6)38(26)31(41)32(43-33,19(3)4)35-29(39)21-14-23-22-9-7-10-24-28(22)20(16-34-24)15-25(23)36(5)17-21/h7,9-10,14,16,18-19,21,25-27,34H,8,11-13,15,17H2,1-6H3,(H,35,39)/t21?,25-,26+,27+,32?,33+/m1/s1 |
| InChIKey | IBKONBFVCDMGDA-DOLDTXBQSA-N |
| Molecular Weight | 589.737 g/mol |
| SMILES | N(C1(C(N2[C@@](O1)([C@@]1(CCCN1C([C@@]2(CC(C)C)[H])=O)[H])OC)=O)C(C)C)C(C1C=C2c3c4c([nH]cc4C[C@]2(N(C1)C)[H])ccc3)=O |
| SPLASH | splash10-00di-9781010000-dff93b5695a6c3fa3fd6 |
| Source of Spectrum | X2-50-1068-2 |
| Wiley ID | 1602498 |