Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C38H30N2O8/c41-33-17-18-34(42)39(33)47-37(45)29-13-9-27(10-14-29)31-21-23-1-5-25(31)8-4-24-2-6-26(7-3-23)32(22-24)28-11-15-30(16-12-28)38(46)48-40-35(43)19-20-36(40)44/h1-2,5-6,9-16,21-22H,3-4,7-8,17-20H2
SMILES	O=C1CCC(=O)N1OC(=O)c1ccc(cc1)c1cc2CCc3ccc(CCc1cc2)cc3c1ccc(cc1)C(=O)ON1C(=O)CCC1=O
InChI Key	PGEDKPIHULCARL-UHFFFAOYSA-N
Molecular Formula	C38H30N2O8
Exact Mass	642.653 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/PGEDKPIHULCARL-UHFFFAOYSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/PGEDKPIHULCARL-UHFFFAOYSA-N/CHMO0000470
Version
Author	Yichuan Wang
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T00:50:27.855373
MetadataModified	2024-09-08T00:50:27.855379
MetadataPublished	2023-04-03

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
168008333	PubChem
The data in this table is sourced from UniChem at EBI.