Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C56H34N12/c1-9-25-41-33(17-1)34-18-2-10-26-42(34)65(41)51-49(55-57-61-62-58-55)52(66-43-27-11-3-19-35(43)36-20-4-12-28-44(36)66)54(68-47-31-15-7-23-39(47)40-24-8-16-32-48(40)68)53(50(51)56-59-63-64-60-56)67-45-29-13-5-21-37(45)38-22-6-14-30-46(38)67/h1-32H,(H,57,58,61,62)(H,59,60,63,64)
SMILES	c1ccc2c(c1)c1ccccc1n2c1c(c2[nH]nnn2)c(c(c(c1n1c2ccccc2c2c1cccc2)n1c2ccccc2c2c1cccc2)c1[nH]nnn1)n1c2ccccc2c2c1cccc2
InChI Key	BPVDQFVACPJFLX-UHFFFAOYSA-N
Molecular Formula	C56H34N12
Exact Mass	874.950 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/BPVDQFVACPJFLX-UHFFFAOYSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/BPVDQFVACPJFLX-UHFFFAOYSA-N/CHMO0000470
Version
Author	Fabian Hundemer
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T01:59:16.194395
MetadataModified	2024-09-07T16:23:47.512305
MetadataPublished	2020-02-01

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
138453621	PubChem
145915828	PubChem
The data in this table is sourced from UniChem at EBI.