Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C56H40N6O4/c1-3-65-55(63)37-19-15-33(16-20-37)49-41-23-27-45(59-41)51(39-13-5-9-35-11-7-31-57-53(35)39)47-29-25-43(61-47)50(34-17-21-38(22-18-34)56(64)66-4-2)44-26-30-48(62-44)52(46-28-24-42(49)60-46)40-14-6-10-36-12-8-32-58-54(36)40/h5-32,59,62H,3-4H2,1-2H3/b49-41-,49-42-,50-43-,50-44-,51-45-,51-47-,52-46-,52-48-
SMILES	CCOC(=O)c1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[nH]c1cc4)/c1cccc4c1nccc4)/C=C3)\c1ccc(cc1)C(=O)OCC)/[nH]2)/c1cccc2c1nccc2
InChI Key	PBDZGVKGAXHYRN-IIBWNCHYSA-N
Molecular Formula	C56H40N6O4
Exact Mass	860.955 g/mol

Data and Resources

• mass spectrometry (MS)HTML
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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/PBDZGVKGAXHYRN-IIBWNCHYSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/PBDZGVKGAXHYRN-IIBWNCHYSA-N/CHMO0000470
Version
Author	Stefan Marschner
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T03:48:42.517662
MetadataModified	2024-09-07T18:49:38.259876
MetadataPublished	2020-08-31

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
No additional information available for this Dataset.