Dataset

high-resolution mass spectrometry (HRMS)

Chemical Info

InChI	InChI=1S/C30H21N9O6/c31-37-34-25-22(28(40)43-16-19-10-4-1-5-11-19)26(35-38-32)24(30(42)45-18-21-14-8-3-9-15-21)27(36-39-33)23(25)29(41)44-17-20-12-6-2-7-13-20/h1-15H,16-18H2
SMILES	O=C(c1c(N=[N+]=[N-])c(C(=O)OCc2ccccc2)c(c(c1N=[N+]=[N-])C(=O)OCc1ccccc1)N=[N+]=[N-])OCc1ccccc1
InChI Key	KOPNHBUFTQTRII-UHFFFAOYSA-N
Molecular Formula	C30H21N9O6
Exact Mass	603.544 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/KOPNHBUFTQTRII-UHFFFAOYSA-N/CHMO0000498
License URL
Source	https://www.chemotion-repository.net/inchikey/KOPNHBUFTQTRII-UHFFFAOYSA-N/CHMO0000498
Version
Author	Lisa Schmidt
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T06:48:14.906898
MetadataModified	2024-09-07T22:21:36.022199
MetadataPublished	2022-06-23

Field	Value
Measurement Technique	high-resolution mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
163407588	PubChem
The data in this table is sourced from UniChem at EBI.