Brucine

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Systematic / IUPAC Name: (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-Dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-H]quinolin-14-one

ID: Reference13987

Other Names: AA-3926

Formula: C23H26N2O4

Class: Endogenous Metabolites

Spectral Data

Brucine mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap ID-X with ETD_Cal Gateshead
No. of Spectral Trees 1
No. of Spectra 2992
Tandem Spectra MS1, MS2, MS3, MS4, MS5, MS6
Ionization Methods NSI
Analyzers FT
Last Modification 8/7/2026 9:58:45 AM
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Identificators

InChI InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1
InChI Key RRKTZKIUPZVBMF-IBTVXLQLSA-N
Canonical SMILES COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
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Other Names AA-3926

In Other Databases

Wikipedia Brucine
ChEBI CHEBI:3193
PubChem 442021; 442021
ChEMBL CHEMBL501756
ChemSpider More details; 390579
KEGG C09084