| SpectraBase Compound ID | A6Y3Z5pY0Vy |
|---|---|
| InChI | InChI=1S/C32H41N5O5/c1-17(2)27-29(39)36-12-8-11-25(36)32(41-6)37(27)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27,33H,8,11-12,14,16H2,1-6H3,(H,34,38)/t20?,24-,25+,27+,31?,32+/m1/s1 |
| InChIKey | NLMADGWRGZRDLJ-WWLWEDAZSA-N |
| Mol Weight | 575.7 g/mol |
| Molecular Formula | C32H41N5O5 |
| Exact Mass | 575.310769 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 4Bra2rArHhU |
|---|---|
| Name | 12'-O-Methyl-ergoconine |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C32H41N5O5 |
| InChI | InChI=1S/C32H41N5O5/c1-17(2)27-29(39)36-12-8-11-25(36)32(41-6)37(27)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27,33H,8,11-12,14,16H2,1-6H3,(H,34,38)/t20?,24-,25+,27+,31?,32+/m1/s1 |
| InChIKey | NLMADGWRGZRDLJ-WWLWEDAZSA-N |
| Molecular Weight | 575.710 g/mol |
| SMILES | N(C1(C(N2[C@@](O1)([C@@]1(CCCN1C([C@@]2(C(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-9451010000-53b0c3f10fc42bf909cc |
| Source of Spectrum | X2-50-1067-1 |
| Wiley ID | 1602499 |