| SpectraBase Compound ID | BHRIBj30hsE |
|---|---|
| InChI | InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21?,25?,26-,27?,32?,33?/m1/s1 |
| InChIKey | XCGSFFUVFURLIX-NXVSVPMXSA-N |
| Mol Weight | 581.7 g/mol |
| Molecular Formula | C33H35N5O5 |
| Exact Mass | 581.263819 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | FSL8k9IdJyS |
|---|---|
| Name | (5'alpha)-5'-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C33H35N5O5 |
| InChI | InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21?,25?,26-,27?,32?,33?/m1/s1 |
| InChIKey | XCGSFFUVFURLIX-NXVSVPMXSA-N |
| Molecular Weight | 581.673 g/mol |
| SMILES | N(C1(C(N2C(O1)(C1N(C([C@]2(Cc2ccccc2)[H])=O)CCC1)O)=O)C)C(C1C=C2c3c4c([nH]cc4CC2N(C1)C)ccc3)=O |
| SPLASH | splash10-0gi0-2392000000-14bd9251f3e7ca73a7e8 |
| Source of Spectrum | CJ-1992-0-0 |
| Wiley ID | 1408586 |