Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C68H55N7O/c1-2-3-4-5-6-7-8-9-10-43-62-70-71-68(76-62)63-64(72-54-35-19-11-27-45(54)46-28-12-20-36-55(46)72)53(44-69)65(73-56-37-21-13-29-47(56)48-30-14-22-38-57(48)73)67(75-60-41-25-17-33-51(60)52-34-18-26-42-61(52)75)66(63)74-58-39-23-15-31-49(58)50-32-16-24-40-59(50)74/h11-42H,2-10,43H2,1H3
SMILES	CCCCCCCCCCCc1nnc(o1)c1c(n2c3ccccc3c3c2cccc3)c(C#N)c(c(c1n1c2ccccc2c2c1cccc2)n1c2ccccc2c2c1cccc2)n1c2ccccc2c2c1cccc2
InChI Key	CIOTUFXZDSKBMW-UHFFFAOYSA-N
Molecular Formula	C68H55N7O
Exact Mass	986.211 g/mol

Data and Resources

• mass spectrometry (MS)HTML
  Explore

  • More information
  • Go to resource

• mass-spectrometry

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/CIOTUFXZDSKBMW-UHFFFAOYSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/CIOTUFXZDSKBMW-UHFFFAOYSA-N/CHMO0000470
Version
Author	Fabian Hundemer
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T01:59:59.224006
MetadataModified	2024-09-07T16:24:49.812499
MetadataPublished	2020-02-01

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
138453805	PubChem
The data in this table is sourced from UniChem at EBI.