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mix of 1-[(1S,3R,4R)-3-(6-chloro-3-pyridyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone and (2R,3R)-2,3-dihydroxybutanedioic acid
SpectraBase Compound ID TdbmCCWkqi
InChI InChI=1S/C13H15ClN2O.C4H6O6/c1-8(17)16-10-3-4-12(16)11(6-10)9-2-5-13(14)15-7-9;5-1(3(7)8)2(6)4(9)10/h2,5,7,10-12H,3-4,6H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t10-,11+,12+;1-,2-/m01/s1
InChIKey NXRDBNBJQMUHBB-IBLFXDAOSA-N
Mol Weight 400.81 g/mol
Molecular Formula C17H21ClN2O7
Exact Mass 400.103729 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID IpawoKwqnWN
Name mix of 1-[(1S,3R,4R)-3-(6-chloro-3-pyridyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone and (2R,3R)-2,3-dihydroxybutanedioic acid
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Formula C17H21ClN2O7
InChI InChI=1S/C13H15ClN2O.C4H6O6/c1-8(17)16-10-3-4-12(16)11(6-10)9-2-5-13(14)15-7-9;5-1(3(7)8)2(6)4(9)10/h2,5,7,10-12H,3-4,6H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t10-,11+,12+;1-,2-/m01/s1
InChIKey NXRDBNBJQMUHBB-IBLFXDAOSA-N
Instrument Name Thermo Scientific Trace GC Ultra- iTQ 1100
Ionization Type EI
Literature Reference DOI 10.1021/acs.jnatprod.8b00062
Molecular Weight 400.815 g/mol
SMILES [C@]12(N([C@](C[C@@]2(c2cnc(Cl)cc2)[H])(CC1)[H])C(C)=O)[H].O[C@]([C@](C(=O)O)(O)[H])(C(=O)O)[H]
SPLASH splash10-014l-6910000000-279ae379717e2eb44535
Source of Spectrum G4-81-SM16-16-1
Wiley ID 1867663