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

View entire compound with spectra: 1 MS (GC)

(2S,8R,9S)-2-Bromo-9-isobutyryloxyruban-3-one
SpectraBase Compound ID zHKbxIpzTP
InChI InChI=1S/C22H25BrN2O4/c1-12(2)22(27)29-20(18-10-13-7-9-25(18)21(23)19(13)26)15-6-8-24-17-5-4-14(28-3)11-16(15)17/h4-6,8,11-13,18,20-21H,7,9-10H2,1-3H3/t13-,18-,20-,21+/m0/s1
InChIKey NNAZNZJNRKIYFL-AUXSQSTDSA-N
Mol Weight 461.36 g/mol
Molecular Formula C22H25BrN2O4
Exact Mass 460.09977 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 5eN5GcBuCLR
Name (2S,8R,9S)-2-Bromo-9-isobutyryloxyruban-3-one
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C22H25BrN2O4
InChI InChI=1S/C22H25BrN2O4/c1-12(2)22(27)29-20(18-10-13-7-9-25(18)21(23)19(13)26)15-6-8-24-17-5-4-14(28-3)11-16(15)17/h4-6,8,11-13,18,20-21H,7,9-10H2,1-3H3/t13-,18-,20-,21+/m0/s1
InChIKey NNAZNZJNRKIYFL-AUXSQSTDSA-N
Molecular Weight 461.356 g/mol
SMILES [C@]1(N2CC[C@@](C1)(C([C@@]2(Br)[H])=O)[H])([C@@](OC(=O)C(C)C)(c1c2c(ccc(c2)OC)ncc1)[H])[H]
SPLASH splash10-00e9-9410000000-f706568f4fa8daab95f5
Source of Spectrum KC-0-804-2
Synonyms (2S,8R,9S)-2-Bromo-9-isobutyloxyruban-3-one (S)-[(2R,6S)-6-bromo-5-oxo-1-azabicyclo[2.2.2]oct-2-yl](6-methoxy-4-quinolinyl)methyl 2-methylpropanoate
Wiley ID 824904