Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C45H30N4O/c50-28-32-18-10-11-19-33(32)45-40-26-24-38(48-40)43(30-14-6-2-7-15-30)36-22-20-34(46-36)42(29-12-4-1-5-13-29)35-21-23-37(47-35)44(31-16-8-3-9-17-31)39-25-27-41(45)49-39/h1-28,46,49H/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-
SMILES	O=Cc1ccccc1/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[nH]c1cc4)/c1ccccc1)/C=C3)\c1ccccc1)/[nH]2)/c1ccccc1
InChI Key	IXMWRMWFCFDTKE-HIXPDHBDSA-N
Molecular Formula	C45H30N4O
Exact Mass	642.746 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/IXMWRMWFCFDTKE-HIXPDHBDSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/IXMWRMWFCFDTKE-HIXPDHBDSA-N/CHMO0000470
Version
Author	Christoph Schissler
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T03:00:41.893375
MetadataModified	2024-09-07T17:45:18.136191
MetadataPublished	2020-04-17

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
36813635	eMolecules
16176705	PubChem: Thomson Pharma
The data in this table is sourced from UniChem at EBI.