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N-(2-Nitrophenylsulfenyl)-S-benzyl-L-cysteine dicyclohexylammonium salt

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N-(2-Nitrophenylsulfenyl)-S-benzyl-L-cysteine dicyclohexylammonium salt
SpectraBase Compound ID Hm8oOqWZ6x4
InChI InChI=1S/C16H16N2O4S2.C12H23N/c19-16(20)13(11-23-10-12-6-2-1-3-7-12)17-24-15-9-5-4-8-14(15)18(21)22;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-9,13,17H,10-11H2,(H,19,20);11-13H,1-10H2/t13-;/m0./s1
InChIKey MAUIFYQGIWFDHJ-ZOWNYOTGSA-N
Mol Weight 545.76 g/mol
Molecular Formula C28H39N3O4S2
Exact Mass 545.238199 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DR8c8Cd9nTp
Name N-(2-Nitrophenylsulfenyl)-S-benzyl-L-cysteine dicyclohexylammonium salt
Comments Computed using HOSE algorithm
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Exact Mass 545.238199092 u
Formula C28H39N3O4S2
InChI InChI=1S/C16H16N2O4S2.C12H23N/c19-16(20)13(11-23-10-12-6-2-1-3-7-12)17-24-15-9-5-4-8-14(15)18(21)22;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-9,13,17H,10-11H2,(H,19,20);11-13H,1-10H2/t13-;/m0./s1
InChIKey MAUIFYQGIWFDHJ-ZOWNYOTGSA-N
Molecular Weight 545.757 g/mol
SMILES N([C@@](CSCC=1C=CC=CC1)(C([O-])=O)[H])SC=1C=CC=CC1N(=O)=O.[NH2+](C1CCCCC1)C1CCCCC1