Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C38H29BrN4O4/c1-3-46-37(44)24-9-5-22(6-10-24)34-28-15-13-26(40-28)21-27-14-16-29(41-27)35(23-7-11-25(12-8-23)38(45)47-4-2)31-18-20-33(43-31)36(39)32-19-17-30(34)42-32/h5-21,40,43H,3-4H2,1-2H3/b26-21-,27-21-,34-28-,34-30-,35-29-,35-31-,36-32+,36-33+
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=C3)\c1ccc(cc1)C(=O)OCC)/[nH]2)/Br
InChI Key	OMAOSJQEKBZBDX-UGXFXZPKSA-N
Molecular Formula	C38H29BrN4O4
Exact Mass	685.565 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/OMAOSJQEKBZBDX-UGXFXZPKSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/OMAOSJQEKBZBDX-UGXFXZPKSA-N/CHMO0000470
Version
Author	Christoph Schissler
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T02:59:34.347116
MetadataModified	2024-09-07T17:43:40.299925
MetadataPublished	2020-04-17

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
J2.425.943I	Nikkaji
The data in this table is sourced from UniChem at EBI.