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(2S,8R,9S)-2-Bromo-9-benzoyloxyruban-3-one

View entire compound with spectra: 1 MS (GC)

(2S,8R,9S)-2-Bromo-9-benzoyloxyruban-3-one
SpectraBase Compound ID 7I1qNOsQEJH
InChI InChI=1S/C25H23BrN2O4/c1-31-17-7-8-20-19(14-17)18(9-11-27-20)23(32-25(30)15-5-3-2-4-6-15)21-13-16-10-12-28(21)24(26)22(16)29/h2-9,11,14,16,21,23-24H,10,12-13H2,1H3/t16-,21+,23-,24+/m0/s1
InChIKey DRPUIMRWLDXRSP-FNECQJRHSA-N
Mol Weight 495.37 g/mol
Molecular Formula C25H23BrN2O4
Exact Mass 494.08412 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID KSySCxpQ0vR
Name (2S,8R,9S)-2-Bromo-9-benzoyloxyruban-3-one
Alternate Name(s) (S)-[(2R,6S)-6-bromo-5-oxo-1-azabicyclo[2.2.2]oct-2-yl](6-methoxy-4-quinolinyl)methyl benzoate Benzoic acid (S)-((2R,6S)-6-bromo-5-oxo-1-aza-bicyclo[2.2.2]oct-2-yl)-(6-methoxy-quinolin-4-yl)-methyl ester
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C25H23BrN2O4
InChI InChI=1S/C25H23BrN2O4/c1-31-17-7-8-20-19(14-17)18(9-11-27-20)23(32-25(30)15-5-3-2-4-6-15)21-13-16-10-12-28(21)24(26)22(16)29/h2-9,11,14,16,21,23-24H,10,12-13H2,1H3/t16-,21+,23-,24+/m0/s1
InChIKey DRPUIMRWLDXRSP-FNECQJRHSA-N
Molecular Weight 495.373 g/mol
SMILES [C@@]1(N2CC[C@@](C1)(C([C@@]2(Br)[H])=O)[H])([C@@](OC(=O)c1ccccc1)(c1c2c(ccc(c2)OC)ncc1)[H])[H]
SPLASH splash10-0a4i-0933300000-a069c2b334dee02f428f
Source of Spectrum KC-0-805-2
Wiley ID 824902