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2,2,2-Trifluoroacetic acid compound with 4-(methylthio)-2-((3-oxo-3-(4-(pentyloxy)phenyl)propyl)amino)butanoic acid (1:1)

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2,2,2-Trifluoroacetic acid compound with 4-(methylthio)-2-((3-oxo-3-(4-(pentyloxy)phenyl)propyl)amino)butanoic acid (1:1)
SpectraBase Compound ID EMu7vrQRPuf
InChI InChI=1S/C19H29NO4S.C2HF3O2/c1-3-4-5-13-24-16-8-6-15(7-9-16)18(21)10-12-20-17(19(22)23)11-14-25-2;3-2(4,5)1(6)7/h6-9,17,20H,3-5,10-14H2,1-2H3,(H,22,23);(H,6,7)
InChIKey SYFQNJAJBBNUFB-UHFFFAOYSA-N
Mol Weight 481.53 g/mol
Molecular Formula C21H30F3NO6S
Exact Mass 481.174593 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3EysAljg8KM
Name 2,2,2-Trifluoroacetic acid compound with 4-(methylthio)-2-((3-oxo-3-(4-(pentyloxy)phenyl)propyl)amino)butanoic acid (1:1)
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 481.174593347 u
Formula C21H30F3NO6S
InChI InChI=1S/C19H29NO4S.C2HF3O2/c1-3-4-5-13-24-16-8-6-15(7-9-16)18(21)10-12-20-17(19(22)23)11-14-25-2;3-2(4,5)1(6)7/h6-9,17,20H,3-5,10-14H2,1-2H3,(H,22,23);(H,6,7)
InChIKey SYFQNJAJBBNUFB-UHFFFAOYSA-N
Molecular Weight 481.527 g/mol
SMILES OC(=O)C(F)(F)F.N(C(C(=O)O)CCSC)CCC(C=1C=CC(=CC1)OCCCCC)=O