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N-Tosyl-N-"confused"-Calix[5]pyrrole

View entire compound with spectra: 1 MS (GC)

N-Tosyl-N-"confused"-Calix[5]pyrrole
SpectraBase Compound ID 5UpLAfhYiTG
InChI InChI=1S/C90H75N5O10S5/c1-61-31-41-76(42-32-61)106(96,97)91-56-71-51-81(91)87(67-23-13-7-14-24-67)73-53-82(92(58-73)107(98,99)77-43-33-62(2)34-44-77)88(68-25-15-8-16-26-68)74-54-83(93(59-74)108(100,101)78-45-35-63(3)36-46-78)89(69-27-17-9-18-28-69)75-55-85(95(60-75)110(104,105)80-49-39-65(5)40-50-80)90(70-29-19-10-20-30-70)84-52-72(86(71)66-21-11-6-12-22-66)57-94(84)109(102,103)79-47-37-64(4)38-48-79/h6-60,86-90H,1-5H3
InChIKey NZQSVGVRECDGIV-UHFFFAOYSA-N
Mol Weight 1546.9 g/mol
Molecular Formula C90H75N5O10S5
Exact Mass 1545.411749 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID HwOkOaV50bY
Name N-Tosyl-N-"confused"-Calix[5]pyrrole
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C90H75N5O10S5
InChI InChI=1S/C90H75N5O10S5/c1-61-31-41-76(42-32-61)106(96,97)91-56-71-51-81(91)87(67-23-13-7-14-24-67)73-53-82(92(58-73)107(98,99)77-43-33-62(2)34-44-77)88(68-25-15-8-16-26-68)74-54-83(93(59-74)108(100,101)78-45-35-63(3)36-46-78)89(69-27-17-9-18-28-69)75-55-85(95(60-75)110(104,105)80-49-39-65(5)40-50-80)90(70-29-19-10-20-30-70)84-52-72(86(71)66-21-11-6-12-22-66)57-94(84)109(102,103)79-47-37-64(4)38-48-79/h6-60,86-90H,1-5H3
InChIKey NZQSVGVRECDGIV-UHFFFAOYSA-N
Molecular Weight 1546.915 g/mol
SMILES c1(S([n]2c3C(c4[n](S(c5ccc(cc5)C)(=O)=O)cc(c4)C(c4[n](S(c5ccc(cc5)C)(=O)=O)cc(c4)C(c4ccccc4)c4cc(C(c5cc(C(c(c2)c3)c2ccccc2)c[n]5S(c2ccc(cc2)C)(=O)=O)c2ccccc2)c[n]4S(c2ccc(cc2)C)(=O)=O)c2ccccc2)c2ccccc2)(=O)=O)ccc(cc1)C
SPLASH splash10-01ox-2094101102-a198bc4a99e443dc7706
Source of Spectrum SK-32-1047-3
Synonyms N-Tosyl-N-''confused''-Calix[5]pyrrole
Wiley ID 1548655