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

View entire compound with spectra: 1 MS (GC)

(2S,8R,9S)-2-Bromo-9-pivaloyloxyruban-3-one
SpectraBase Compound ID C4bJZDtRLXP
InChI InChI=1S/C23H27BrN2O4/c1-23(2,3)22(28)30-20(18-11-13-8-10-26(18)21(24)19(13)27)15-7-9-25-17-6-5-14(29-4)12-16(15)17/h5-7,9,12-13,18,20-21H,8,10-11H2,1-4H3/t13-,18-,20-,21+/m0/s1
InChIKey TVQBMJVFWWMWOG-AUXSQSTDSA-N
Mol Weight 475.38 g/mol
Molecular Formula C23H27BrN2O4
Exact Mass 474.11542 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID GFN55CKhkkT
Name (2S,8R,9S)-2-Bromo-9-pivaloyloxyruban-3-one
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C23H27BrN2O4
InChI InChI=1S/C23H27BrN2O4/c1-23(2,3)22(28)30-20(18-11-13-8-10-26(18)21(24)19(13)27)15-7-9-25-17-6-5-14(29-4)12-16(15)17/h5-7,9,12-13,18,20-21H,8,10-11H2,1-4H3/t13-,18-,20-,21+/m0/s1
InChIKey TVQBMJVFWWMWOG-AUXSQSTDSA-N
Molecular Weight 475.383 g/mol
SMILES [C@]1(N2CC[C@@](C1)(C([C@@]2(Br)[H])=O)[H])([C@@](OC(C(C)(C)C)=O)(c1c2c(ccc(c2)OC)ncc1)[H])[H]
SPLASH splash10-014i-1294200000-f93a82c4f887f9f30a5c
Source of Spectrum KC-0-805-2
Synonyms (S)-[(2R,6S)-6-bromo-5-oxo-1-azabicyclo[2.2.2]oct-2-yl](6-methoxy-4-quinolinyl)methyl pivalate 2,2-Dimethyl-propionic acid (S)-((2R,6S)-6-bromo-5-oxo-1-aza-bicyclo[2.2.2]oct-2-yl)-(6-methoxy-quinolin-4-yl)-methyl ester
Wiley ID 824903