| SpectraBase Spectrum ID |
6VlXS4sxPyg |
| Name |
8.beta.-(3,5-Dioxopiperazin-1-ylmethyl)-2,3.beta.-dihydro-9,10-didehydro-6-methylergoline |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
352.189926027 u |
| Formula |
C20H24N4O2 |
| InChI |
InChI=1S/C20H24N4O2/c1-23-8-12(9-24-10-18(25)22-19(26)11-24)5-15-14-3-2-4-16-20(14)13(7-21-16)6-17(15)23/h2-5,12-13,17,21H,6-11H2,1H3,(H,22,25,26)/t12-,13-,17-/m1/s1 |
| InChIKey |
FNCMFHRZGGNGNV-PBFPGSCMSA-N |
| Molecular Weight |
352.438 g/mol |
| SMILES |
C1=2[C@](N(C)C[C@@](C2)(CN2CC(=O)NC(C2)=O)[H])(C[C@]2(C3=C1C=CC=C3NC2)[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.880654 |
