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3-Chlorotyrosine, N,o-bis(ethoxycarbonyl)-, 2,2,2-trifluoroethyl ester

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3-Chlorotyrosine, N,o-bis(ethoxycarbonyl)-, 2,2,2-trifluoroethyl ester
SpectraBase Compound ID 9K6ed7mcuUj
InChI InChI=1S/C17H19ClF3NO7/c1-3-26-15(24)22-12(14(23)28-9-17(19,20)21)8-10-5-6-13(11(18)7-10)29-16(25)27-4-2/h5-7,12H,3-4,8-9H2,1-2H3,(H,22,24)
InChIKey JQXGHTNCRCYFIJ-UHFFFAOYSA-N
Mol Weight 441.79 g/mol
Molecular Formula C17H19ClF3NO7
Exact Mass 441.080214 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HGLdFU8nolC
Name 3-Chlorotyrosine, N,o-bis(ethoxycarbonyl)-, 2,2,2-trifluoroethyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 441.080214138 u
Formula C17H19ClF3NO7
InChI InChI=1S/C17H19ClF3NO7/c1-3-26-15(24)22-12(14(23)28-9-17(19,20)21)8-10-5-6-13(11(18)7-10)29-16(25)27-4-2/h5-7,12H,3-4,8-9H2,1-2H3,(H,22,24)
InChIKey JQXGHTNCRCYFIJ-UHFFFAOYSA-N
Molecular Weight 441.787 g/mol
SMILES CCOC(OC1=C(C=C(C=C1)CC(NC(OCC)=O)C(OCC(F)(F)F)=O)Cl)=O