Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C54H42N4O4/c1-3-61-53(59)39-21-17-37(18-22-39)51-47-31-27-43(55-47)41(25-15-35-11-7-5-8-12-35)45-29-33-49(57-45)52(38-19-23-40(24-20-38)54(60)62-4-2)50-34-30-46(58-50)42(44-28-32-48(51)56-44)26-16-36-13-9-6-10-14-36/h5-34,55,58H,3-4H2,1-2H3/b25-15+,26-16+,43-41-,44-42-,45-41-,46-42-,51-47-,51-48-,52-49-,52-50-
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)/C=C/c1ccccc1)/C=C3)\c1ccc(cc1)C(=O)OCC)/[nH]2)/C=C/c1ccccc1
InChI Key	PGVKMMQGNCNTHA-FYDDRARISA-N
Molecular Formula	C54H42N4O4
Exact Mass	810.936 g/mol

Data and Resources

• mass spectrometry (MS)HTML
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Metadata Information

• Additional
• Measurement

Field	Value
DOI	10.14272/PGVKMMQGNCNTHA-FYDDRARISA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/PGVKMMQGNCNTHA-FYDDRARISA-N/CHMO0000470
Version
Author	Stefan Marschner
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T03:46:22.626774
MetadataModified	2024-09-07T18:46:34.222243
MetadataPublished	2020-08-31

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables