methanesulfonate; 5-[[4-[[(1S,4R,6S)-8-methyl-4-oxidanyl-8-azoniabicyclo[4.2.0]octan-8-yl]methyl]phenyl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: methanesulfonate; 5-[[4-[[(1S,4R,6S)-8-methyl-4-oxidanyl-8-azoniabicyclo[4.2.0]octan-8-yl]methyl]phenyl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: 5-[4-[[(1S,4R,6S)-4-hydroxy-8-methyl-8-azoniabicyclo[4.2.0]octan-8-yl]methyl]anilino]-5-oxo-pentanoic acid; methanesulfonate CAS Name: 5-[4-[[(1S,4R,6S)-4-hydroxy-8-methyl-8-azoniabicyclo[4.2.0]octan-8-yl]methyl]anilino]-5-oxopentanoic acid; methanesulfonate IUPAC Name: 5-[4-[[(1S,4R,6S)-4-hydroxy-8-methyl-8-azoniabicyclo[4.2.0]octan-8-yl]methyl]anilino]-5-oxopentanoic acid; methanesulfonate Traditional Name: 5-[4-[[(1S,4R,6S)-4-hydroxy-8-methyl-8-azoniabicyclo[4.2.0]octan-8-yl]methyl]anilino]-5-keto-valeric acid mesylate Formula: C21H32N2O7S MolecularWeight: 456.55298

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CC2C1CCC(C2)O)CC3=CC=C(C=C3)NC(=O)CCCC(=O)O.CS(=O)(=O)[O-]

Isomeric SMILES

C[N+]1(C[C@H]2[C@@H]1CC[C@H](C2)O)CC3=CC=C(C=C3)NC(=O)CCCC(=O)O.CS(=O)(=O)[O-]

InChI

InChI=1S/C20H28N2O4.CH4O3S/c1-22(13-15-11-17(23)9-10-18(15)22)12-14-5-7-16(8-6-14)21-19(24)3-2-4-20(25)26;1-5(2,3)4/h5-8,15,17-18,23H,2-4,9-13H2,1H3,(H-,21,24,25,26);1H3,(H,2,3,4)/t15-,17+,18-,22?;/m0./s1