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(+)-catechin, pentakis(trifluoroacetate)

View entire compound with spectra: 1 NMR

(+)-catechin, pentakis(trifluoroacetate)
SpectraBase Compound ID LInOFlWvC4
InChI InChI=1S/C25H9F15O11/c26-21(27,28)16(41)46-8-4-11-9(12(5-8)49-18(43)23(32,33)34)6-14(51-20(45)25(38,39)40)15(47-11)7-1-2-10(48-17(42)22(29,30)31)13(3-7)50-19(44)24(35,36)37/h1-5,14-15H,6H2/t14-,15+/m0/s1
InChIKey MTXAHBUONKWUOW-LSDHHAIUSA-N
Mol Weight 770.31 g/mol
Molecular Formula C25H9F15O11
Exact Mass 769.990534 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID H6ezROvExD7
Name (+)-catechin, pentakis(trifluoroacetate)
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 769.990533544 u
Formula C25H9F15O11
InChI InChI=1S/C25H9F15O11/c26-21(27,28)16(41)46-8-4-11-9(12(5-8)49-18(43)23(32,33)34)6-14(51-20(45)25(38,39)40)15(47-11)7-1-2-10(48-17(42)22(29,30)31)13(3-7)50-19(44)24(35,36)37/h1-5,14-15H,6H2/t14-,15+/m0/s1
InChIKey MTXAHBUONKWUOW-LSDHHAIUSA-N
Molecular Weight 770.312 g/mol
SMILES [C@]1(OC=2C(C[C@@]1(OC(C(F)(F)F)=O)[H])=C(C=C(C2)OC(C(F)(F)F)=O)OC(C(F)(F)F)=O)(C1=CC(=C(C=C1)OC(C(F)(F)F)=O)OC(C(F)(F)F)=O)[H]