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N(alpha)-(p-Chlorobenzoyl)-L-tryptophan calcium salt

View entire compound with spectra: 1 NMR

N(alpha)-(p-Chlorobenzoyl)-L-tryptophan calcium salt
SpectraBase Compound ID DM3yDsDhzPL
InChI InChI=1S/C18H15ClN2O3/c19-13-7-5-11(6-8-13)17(22)21-16(18(23)24)9-12-10-20-15-4-2-1-3-14(12)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24)/p-1/t16-/m0/s1
InChIKey QJERBBQXOMUURJ-INIZCTEOSA-M
Mol Weight 341.77 g/mol
Molecular Formula C18H14ClN2O3
Exact Mass 341.069295 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4ULCQlb5fCJ
Name N(alpha)-(p-Chlorobenzoyl)-L-tryptophan calcium salt
Comments Computed using HOSE algorithm
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Exact Mass 341.069295016 u
Formula C18H14ClN2O3
InChI InChI=1S/C18H15ClN2O3/c19-13-7-5-11(6-8-13)17(22)21-16(18(23)24)9-12-10-20-15-4-2-1-3-14(12)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24)/p-1/t16-/m0/s1
InChIKey QJERBBQXOMUURJ-INIZCTEOSA-M
Molecular Weight 341.774 g/mol
Nominal Mass 341 u
SMILES C1(=CC=C(C=C1)Cl)C(=O)N[C@@](CC1=CNC2=C1C=CC=C2)(C([O-])=O)[H]