Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C82H54N8/c1-7-21-51(22-8-1)75-59-35-39-63(83-59)77(53-25-11-3-12-26-53)67-43-47-71(87-67)81(72-48-44-68(88-72)78(54-27-13-4-14-28-54)64-40-36-60(75)84-64)57-33-19-20-34-58(57)82-73-49-45-69(89-73)79(55-29-15-5-16-30-55)65-41-37-61(85-65)76(52-23-9-2-10-24-52)62-38-42-66(86-62)80(56-31-17-6-18-32-56)70-46-50-74(82)90-70/h1-50,83,85,88,90H/b75-59-,75-60-,76-61-,76-62-,77-63-,77-67-,78-64-,78-68-,79-65-,79-69-,80-66-,80-70-,81-71-,81-72-,82-73-,82-74-
SMILES	c1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[nH]c1cc4)/c1ccccc1/C/1=c/4\cc/c(=C(/C5=N/C(=C(\c6[nH]c(/C(=C/7\N=C1C=C7)/c1ccccc1)cc6)/c1ccccc1)/C=C5)\c1ccccc1)/[nH]4)/C=C3)\c1ccccc1)/[nH]2)/c1ccccc1
InChI Key	GCDCSJMXKZHSKI-XZDYDVNVSA-N
Molecular Formula	C82H54N8
Exact Mass	1151.360 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/GCDCSJMXKZHSKI-XZDYDVNVSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/GCDCSJMXKZHSKI-XZDYDVNVSA-N/CHMO0000470
Version
Author	Christoph Schissler
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T02:58:15.252089
MetadataModified	2024-09-07T17:41:55.148594
MetadataPublished	2020-04-17

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
J3.337.387B	Nikkaji
J1.503.326F	Nikkaji
The data in this table is sourced from UniChem at EBI.