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3-Hydroxy-2-methyl-6-phthalimidohexane p-toluenesulfonate

View entire compound with spectra: 1 NMR

3-Hydroxy-2-methyl-6-phthalimidohexane p-toluenesulfonate
SpectraBase Compound ID Fl8XSnVrUEU
InChI InChI=1S/C22H25NO5S/c1-15(2)20(28-29(26,27)17-12-10-16(3)11-13-17)9-6-14-23-21(24)18-7-4-5-8-19(18)22(23)25/h4-5,7-8,10-13,15,20H,6,9,14H2,1-3H3
InChIKey VJNNNBXENAYDEN-UHFFFAOYSA-N
Mol Weight 415.5 g/mol
Molecular Formula C22H25NO5S
Exact Mass 415.145344 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IWCGsWQQwgw
Name 3-Hydroxy-2-methyl-6-phthalimidohexane p-toluenesulfonate
Comments Computed using HOSE algorithm
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Exact Mass 415.145344078 u
Formula C22H25NO5S
InChI InChI=1S/C22H25NO5S/c1-15(2)20(28-29(26,27)17-12-10-16(3)11-13-17)9-6-14-23-21(24)18-7-4-5-8-19(18)22(23)25/h4-5,7-8,10-13,15,20H,6,9,14H2,1-3H3
InChIKey VJNNNBXENAYDEN-UHFFFAOYSA-N
Molecular Weight 415.504 g/mol
SMILES C12=C(C=CC=C2)C(=O)N(C1=O)CCCC(OS(C1=CC=C(C)C=C1)(=O)=O)C(C)C