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Histamine, N-T-butoxycarbonyl-2,4-di-[3-carbethoxyphenylazo]-

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Histamine, N-T-butoxycarbonyl-2,4-di-[3-carbethoxyphenylazo]-
SpectraBase Compound ID 3qjtJdXyRCw
InChI InChI=1S/C28H33N7O6/c1-6-39-24(36)18-10-8-12-20(16-18)32-34-23-22(14-15-29-27(38)41-28(3,4)5)30-26(31-23)35-33-21-13-9-11-19(17-21)25(37)40-7-2/h8-13,16-17H,6-7,14-15H2,1-5H3,(H,29,38)(H,30,31)/b34-32+,35-33+
InChIKey IDXHVBCQIMKCLN-XUXOKTBYSA-N
Mol Weight 563.6 g/mol
Molecular Formula C28H33N7O6
Exact Mass 563.249232 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GDWAQMQlWV9
Name Histamine, N-T-butoxycarbonyl-2,4-di-[3-carbethoxyphenylazo]-
Comments Computed using HOSE algorithm
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Exact Mass 563.249231805 u
Formula C28H33N7O6
InChI InChI=1S/C28H33N7O6/c1-6-39-24(36)18-10-8-12-20(16-18)32-34-23-22(14-15-29-27(38)41-28(3,4)5)30-26(31-23)35-33-21-13-9-11-19(17-21)25(37)40-7-2/h8-13,16-17H,6-7,14-15H2,1-5H3,(H,29,38)(H,30,31)/b34-32+,35-33+
InChIKey IDXHVBCQIMKCLN-XUXOKTBYSA-N
Molecular Weight 563.615 g/mol
SMILES C1(=NC(CCNC(=O)OC(C)(C)C)=C(N1)\N=N\C1=CC(=CC=C1)C(OCC)=O)\N=N\C1=CC=CC(=C1)C(=O)OCC