| SpectraBase Spectrum ID |
2mLM2C43doW |
| Name |
Brucine-M (N-Oxide) |
| CAS Registry Number |
17301-81-4 |
| Classification |
Pharmaceutical drug metabolite |
| Comments |
Spectrum verified by crosschecking against external libraries (one reference spectrum with similarity >= 99% found) |
| Copyright |
Copyright © 2024-2025 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
410.184171940 u |
| Formula |
C23H26N2O5 |
| InChI |
InChI=1S/C23H26N2O5/c1-28-16-8-14-15(9-17(16)29-2)24-20(26)10-18-21-13-7-19-23(14,22(21)24)4-5-25(19,27)11-12(13)3-6-30-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+,25?/m0/s1 |
| InChIKey |
HHHQMKWPZAYIAE-AWRJASDASA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
410.470 g/mol |
| Nominal Mass |
410 u |
| Quality |
932 |
| Retention Index |
3515 |
| SMILES |
[C@@]123[C@@]4([C@]5([C@]6(C[C@@]3([N+](CC6=CCO[C@]5(CC(N4C=3C2=CC(=C(C3)OC)OC)=O)[H])(CC1)[O-])[H])[H])[H])[H] |
| SPLASH |
splash10-03dl-2669200000-6e862a29f70405374876 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
(4aS,10bS,14aR,14bR,14cS)-13-hydroxy-8,9-dimethoxy-3,4a,5,12,13,13a,14,14a,14b,14c-\rdecahydro-6H,11H-4-oxa-6a,13lambda5-diaza-1,13-methanocyclopenta[g]oxepino[cd]fluoranthen-6-one |
| Technique |
GC/MS |
| Wiley ID |
DD2024_008013 |
