Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C88H58N8/c1-8-24-55(25-9-1)80-65-41-44-69(90-65)83(58-30-14-4-15-31-58)73-49-52-77(94-73)87(78-53-50-74(95-78)84(59-32-16-5-17-33-59)70-45-42-66(80)91-70)63-39-23-22-38-62(63)64-54-79-85(60-34-18-6-19-35-60)75-47-46-71(92-75)81(56-26-10-2-11-27-56)67-40-43-68(89-67)82(57-28-12-3-13-29-57)72-48-51-76(93-72)86(88(64)96-79)61-36-20-7-21-37-61/h1-54,89-90,95-96H/b80-65-,80-66-,81-67-,81-71-,82-68-,82-72-,83-69-,83-73-,84-70-,84-74-,85-75-,85-79-,86-76-,87-77-,87-78-,88-86-
SMILES	c1ccc(cc1)/C/1=c/2\cc/c(=C(/C3=N/C(=C(\c4[nH]c(/C(=C/5\N=C1C=C5)/c1ccccc1)cc4)/c1ccccc1)/C=C3)\c1ccccc1c1cc3[nH]c1/C(=C\1/C=CC(=N1)/C(=c\1/cc/c(=C(/C4=N/C(=C\3/c3ccccc3)/C=C4)\c3ccccc3)/[nH]1)/c1ccccc1)/c1ccccc1)/[nH]2
InChI Key	CRQVKDBVTVUHKQ-OMBJQYCLSA-N
Molecular Formula	C88H58N8
Exact Mass	1227.456 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/CRQVKDBVTVUHKQ-OMBJQYCLSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/CRQVKDBVTVUHKQ-OMBJQYCLSA-N/CHMO0000470
Version
Author	Christoph Schissler
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T02:58:46.790525
MetadataModified	2024-09-07T17:42:35.010196
MetadataPublished	2020-04-17

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

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