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Phenylpropylamine, 4-benzoylamino-N-ts-.beta.-ts-amino-

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Phenylpropylamine, 4-benzoylamino-N-ts-.beta.-ts-amino-
SpectraBase Compound ID CWGYBFSVIr7
InChI InChI=1S/C30H31N3O5S2/c1-22-8-16-28(17-9-22)39(35,36)31-21-27(33-40(37,38)29-18-10-23(2)11-19-29)20-24-12-14-26(15-13-24)32-30(34)25-6-4-3-5-7-25/h3-19,27,31,33H,20-21H2,1-2H3,(H,32,34)
InChIKey FGAJMXLKXSZHEB-UHFFFAOYSA-N
Mol Weight 577.71 g/mol
Molecular Formula C30H31N3O5S2
Exact Mass 577.170513 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID G6bePadgonY
Name Phenylpropylamine, 4-benzoylamino-N-ts-.beta.-ts-amino-
Comments Computed using HOSE algorithm
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Exact Mass 577.170513453 u
Formula C30H31N3O5S2
InChI InChI=1S/C30H31N3O5S2/c1-22-8-16-28(17-9-22)39(35,36)31-21-27(33-40(37,38)29-18-10-23(2)11-19-29)20-24-12-14-26(15-13-24)32-30(34)25-6-4-3-5-7-25/h3-19,27,31,33H,20-21H2,1-2H3,(H,32,34)
InChIKey FGAJMXLKXSZHEB-UHFFFAOYSA-N
Molecular Weight 577.714 g/mol
SMILES C1(=CC=CC=C1)C(NC1=CC=C(C=C1)CC(NS(=O)(=O)C1=CC=C(C=C1)C)CNS(=O)(=O)C1=CC=C(C=C1)C)=O