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N-Methyl-2,7-bis[17'-(p-toluenesulfonyl)-3',6',9',12',15'-pentaoxaheptadecyloxycarbonyl)methyl]-N-methylphenothiazinhe
SpectraBase Compound ID kqXmuTIfB
InChI InChI=1S/C55H75NO18S3/c1-44-4-10-48(11-5-44)76(59,60)38-36-71-30-28-67-22-20-63-16-18-65-24-26-69-32-34-73-54(57)42-46-9-15-52-51(40-46)56(3)50-14-8-47(41-53(50)75-52)43-55(58)74-35-33-70-27-25-66-19-17-64-21-23-68-29-31-72-37-39-77(61,62)49-12-6-45(2)7-13-49/h4-15,40-41H,16-39,42-43H2,1-3H3
InChIKey FFIMNJKCMSLYQT-UHFFFAOYSA-N
Mol Weight 1134.4 g/mol
Molecular Formula C55H75NO18S3
Exact Mass 1133.414628 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5QlGFqy1VRi
Name N-Methyl-2,7-bis[17'-(p-toluenesulfonyl)-3',6',9',12',15'-pentaoxaheptadecyloxycarbonyl)methyl]-N-methylphenothiazinhe
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 1133.414628083 u
Formula C55H75NO18S3
InChI InChI=1S/C55H75NO18S3/c1-44-4-10-48(11-5-44)76(59,60)38-36-71-30-28-67-22-20-63-16-18-65-24-26-69-32-34-73-54(57)42-46-9-15-52-51(40-46)56(3)50-14-8-47(41-53(50)75-52)43-55(58)74-35-33-70-27-25-66-19-17-64-21-23-68-29-31-72-37-39-77(61,62)49-12-6-45(2)7-13-49/h4-15,40-41H,16-39,42-43H2,1-3H3
InChIKey FFIMNJKCMSLYQT-UHFFFAOYSA-N
Molecular Weight 1134.374 g/mol
SMILES C1=2N(C3=C(SC2C=CC(=C1)CC(=O)OCCOCCOCCOCCOCCOCCS(C=1C=CC(=CC1)C)(=O)=O)C=C(C=C3)CC(=O)OCCOCCOCCOCCOCCOCCS(C1=CC=C(C=C1)C)(=O)=O)C