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.beta.-Alanine, N-(2-bromobenzoyl)-, dodecyl ester

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.beta.-Alanine, N-(2-bromobenzoyl)-, dodecyl ester
SpectraBase Compound ID HUtA1rjS16w
InChI InChI=1S/C22H34BrNO3/c1-2-3-4-5-6-7-8-9-10-13-18-27-21(25)16-17-24-22(26)19-14-11-12-15-20(19)23/h11-12,14-15H,2-10,13,16-18H2,1H3,(H,24,26)
InChIKey NBKYWDHFSGYNII-UHFFFAOYSA-N
Mol Weight 440.4 g/mol
Molecular Formula C22H34BrNO3
Exact Mass 439.172207 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID E8vnzK9HS86
Name .beta.-Alanine, N-(2-bromobenzoyl)-, dodecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 439.172206956 u
Formula C22H34BrNO3
InChI InChI=1S/C22H34BrNO3/c1-2-3-4-5-6-7-8-9-10-13-18-27-21(25)16-17-24-22(26)19-14-11-12-15-20(19)23/h11-12,14-15H,2-10,13,16-18H2,1H3,(H,24,26)
InChIKey NBKYWDHFSGYNII-UHFFFAOYSA-N
Molecular Weight 440.422 g/mol
SMILES C1=CC=CC(=C1C(NCCC(OCCCCCCCCCCCC)=O)=O)Br