Dataset

mass spectrometry (MS)

Chemical Information

InChI	InChI=1S/C46H31NO/c1-3-10-32(11-4-1)34-18-22-36(23-19-34)39-26-28-43-45(30-39)48-46-31-40(37-24-20-35(21-25-37)33-12-5-2-6-13-33)27-29-44(46)47(43)42-17-9-15-38-14-7-8-16-41(38)42/h1-31H
SMILES	c1ccc(cc1)c1ccc(cc1)c1ccc2c(c1)Oc1c(N2c2cccc3c2cccc3)ccc(c1)c1ccc(cc1)c1ccccc1
InChI Key	IGGSSEOAGCUGDJ-UHFFFAOYSA-N
Exact Mass	613.744 g/mol

Data and Resources

• mass spectrometry (MS)HTML
  Go to source

• mass-spectrometry

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/IGGSSEOAGCUGDJ-UHFFFAOYSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/IGGSSEOAGCUGDJ-UHFFFAOYSA-N/CHMO0000470
Version
Author	Fabian Schönle
Maintainer	Chemotion Repository
Language	english
MetadataPublished	2025-08-24
Related Molecule

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
129057445	PubChem
SCHEMBL18770801	SureChEMBL
J3.651.780H	Nikkaji
The data in this table is sourced from UniChem at EBI.