[4-[4-[(2S,3S)-2-carboxy-4-oxidanyl-4-oxidanylidene-3-(phenylmethyl)butyl]phenyl]phenyl]methylazanium; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: [4-[4-[(2S,3S)-2-carboxy-4-oxidanyl-4-oxidanylidene-3-(phenylmethyl)butyl]phenyl]phenyl]methylazanium; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: [4-[4-[(2S,3S)-3-benzyl-2-carboxy-4-hydroxy-4-oxo-butyl]phenyl]phenyl]methylammonium; 2,2,2-trifluoroacetic acid CAS Name: [4-[4-[(2S,3S)-2-carboxy-4-hydroxy-4-oxo-3-(phenylmethyl)butyl]phenyl]phenyl]methylammonium; 2,2,2-trifluoroacetic acid IUPAC Name: [4-[4-[(2S,3S)-3-benzyl-2-carboxy-4-hydroxy-4-oxobutyl]phenyl]phenyl]methylazanium; 2,2,2-trifluoroacetic acid Traditional Name: [4-[4-[(2S,3S)-3-benzyl-2-carboxy-4-hydroxy-4-keto-butyl]phenyl]benzyl]ammonium; 2,2,2-trifluoroacetic acid Formula: C27H27F3NO6+ MolecularWeight: 518.50159

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(C(CC2=CC=C(C=C2)C3=CC=C(C=C3)C[NH3+])C(=O)O)C(=O)O.C(=O)(C(F)(F)F)O

Isomeric SMILES

C1=CC=C(C=C1)C[C@@H]([C@H](CC2=CC=C(C=C2)C3=CC=C(C=C3)C[NH3+])C(=O)O)C(=O)O.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C25H25NO4.C2HF3O2/c26-16-19-8-12-21(13-9-19)20-10-6-18(7-11-20)15-23(25(29)30)22(24(27)28)14-17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-13,22-23H,14-16,26H2,(H,27,28)(H,29,30);(H,6,7)/p+1/t22-,23-;/m0./s1