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1,5-bis(Pentafluorophenyl) N-[6'-bromo-1'-hexanoyl]-3-amino-1,5-pentanedioate

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1,5-bis(Pentafluorophenyl) N-[6'-bromo-1'-hexanoyl]-3-amino-1,5-pentanedioate
SpectraBase Compound ID Hs627BZdMow
InChI InChI=1S/C23H16BrF10NO5/c24-5-3-1-2-4-9(36)35-8(6-10(37)39-22-18(31)14(27)12(25)15(28)19(22)32)7-11(38)40-23-20(33)16(29)13(26)17(30)21(23)34/h8H,1-7H2,(H,35,36)
InChIKey KUKWZXNEJHCREU-UHFFFAOYSA-N
Mol Weight 656.27 g/mol
Molecular Formula C23H16BrF10NO5
Exact Mass 655.005217 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7qHDIMk1DJY
Name 1,5-bis(Pentafluorophenyl) N-[6'-bromo-1'-hexanoyl]-3-amino-1,5-pentanedioate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 655.005217244 u
Formula C23H16BrF10NO5
InChI InChI=1S/C23H16BrF10NO5/c24-5-3-1-2-4-9(36)35-8(6-10(37)39-22-18(31)14(27)12(25)15(28)19(22)32)7-11(38)40-23-20(33)16(29)13(26)17(30)21(23)34/h8H,1-7H2,(H,35,36)
InChIKey KUKWZXNEJHCREU-UHFFFAOYSA-N
Molecular Weight 656.271 g/mol
SMILES C=1(C(=C(F)C(=C(C1F)F)F)F)OC(CC(CC(OC1=C(C(F)=C(C(=C1F)F)F)F)=O)NC(=O)CCCCCBr)=O