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1,6-Dimethyl-8.beta.-benzoylaminomethyl-13-tert-butyl-ergoline
SpectraBase Compound ID 12Lyp5z6391
InChI InChI=1S/C28H35N3O/c1-28(2,3)21-13-23-22-11-18(15-29-27(32)19-9-7-6-8-10-19)16-30(4)24(22)12-20-17-31(5)25(14-21)26(20)23/h6-10,13-14,17-18,22,24H,11-12,15-16H2,1-5H3,(H,29,32)/t18-,22+,24+/m0/s1
InChIKey BQRZJGCJGWPDRL-KUWBRRTOSA-N
Mol Weight 429.6 g/mol
Molecular Formula C28H35N3O
Exact Mass 429.278013 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 4OPmPQZwFGK
Name 1,6-Dimethyl-8.beta.-benzoylaminomethyl-13-tert-butyl-ergoline
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C28H35N3O
InChI InChI=1S/C28H35N3O/c1-28(2,3)21-13-23-22-11-18(15-29-27(32)19-9-7-6-8-10-19)16-30(4)24(22)12-20-17-31(5)25(14-21)26(20)23/h6-10,13-14,17-18,22,24H,11-12,15-16H2,1-5H3,(H,29,32)/t18-,22+,24+/m0/s1
InChIKey BQRZJGCJGWPDRL-KUWBRRTOSA-N
Molecular Weight 429.608 g/mol
SMILES N(C(=O)c1ccccc1)C[C@]1(CN([C@]2([C@](C1)(c1c3c(cc(c1)C(C)(C)C)[n](cc3C2)C)[H])[H])C)[H]
SPLASH splash10-004i-2330900000-79eaf85f58e34770140f
Source of Spectrum EMC-32-803-30
Synonyms N-(((6aR,9S,10aR)-2-(tert-butyl)-4,7-dimethyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl)methyl)benzamide
Wiley ID 1734372