Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C66H50N8O2/c1-65(2,3)63-69-67-61(75-63)55-57(71-47-31-15-7-23-39(47)40-24-8-16-32-48(40)71)56(62-68-70-64(76-62)66(4,5)6)59(73-51-35-19-11-27-43(51)44-28-12-20-36-52(44)73)60(74-53-37-21-13-29-45(53)46-30-14-22-38-54(46)74)58(55)72-49-33-17-9-25-41(49)42-26-10-18-34-50(42)72/h7-38H,1-6H3
SMILES	CC(c1nnc(o1)c1c(n2c3ccccc3c3c2cccc3)c(c2nnc(o2)C(C)(C)C)c(c(c1n1c2ccccc2c2c1cccc2)n1c2ccccc2c2c1cccc2)n1c2ccccc2c2c1cccc2)(C)C
InChI Key	MSPGILFMXBRFOP-UHFFFAOYSA-N
Molecular Formula	C66H50N8O2
Exact Mass	987.156 g/mol

Data and Resources

• mass spectrometry (MS)HTML
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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/MSPGILFMXBRFOP-UHFFFAOYSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/MSPGILFMXBRFOP-UHFFFAOYSA-N/CHMO0000470
Version
Author	Fabian Hundemer
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T02:01:47.979782
MetadataModified	2024-09-07T16:27:21.122771
MetadataPublished	2020-02-07

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
145915832	PubChem
The data in this table is sourced from UniChem at EBI.