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(1S,2R,3R,4S)-6-Hydroxy-6-methyl-4-oxo-N,N'-diphenyl-2-(thiophen-2-yl)cyclohexane-1,3-dicarboxamide
SpectraBase Compound ID CcB1Jp4dYRN
InChI InChI=1S/C25H24N2O4S/c1-25(31)15-18(28)20(23(29)26-16-9-4-2-5-10-16)21(19-13-8-14-32-19)22(25)24(30)27-17-11-6-3-7-12-17/h2-14,20-22,31H,15H2,1H3,(H,26,29)(H,27,30)/t20-,21+,22+,25+/m1/s1
InChIKey MLGQZBLTNRFMRE-KXEAFHOWSA-N
Mol Weight 448.54 g/mol
Molecular Formula C25H24N2O4S
Exact Mass 448.145678 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 6dHqWF66dUv
Name (1S,2R,3R,4S)-6-Hydroxy-6-methyl-4-oxo-N,N'-diphenyl-2-(thiophen-2-yl)cyclohexane-1,3-dicarboxamide
Appearance White solid
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C25H24N2O4S
InChI InChI=1S/C25H24N2O4S/c1-25(31)15-18(28)20(23(29)26-16-9-4-2-5-10-16)21(19-13-8-14-32-19)22(25)24(30)27-17-11-6-3-7-12-17/h2-14,20-22,31H,15H2,1H3,(H,26,29)(H,27,30)/t20-,21+,22+,25+/m1/s1
InChIKey MLGQZBLTNRFMRE-KXEAFHOWSA-N
Instrument Name Agilent Technology
Ionization Type EI
Literature Reference DOI 10.1002/bkcs.12067
Molecular Weight 448.537 g/mol
SMILES O[C@@]1([C@@]([C@]([C@](C(Nc2ccccc2)=O)(C(C1)=O)[H])(c1sccc1)[H])(C(=O)Nc1ccccc1)[H])C
SPLASH splash10-0fi3-9840000000-5c53fe8f163406cef88b
Source of Spectrum QB-41-SM23-3h
Wiley ID 1858478