Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C27H28N2O5/c1-5-28(6-2)19-11-9-17-13-21(26(31)33-23(17)15-19)25(30)22-14-18-10-12-20(29(7-3)8-4)16-24(18)34-27(22)32/h9-16H,5-8H2,1-4H3
SMILES	CCN(c1ccc2c(c1)oc(=O)c(c2)C(=O)c1cc2ccc(cc2oc1=O)N(CC)CC)CC
InChI Key	SANIRTQDABNCHF-UHFFFAOYSA-N
Molecular Formula	C27H28N2O5
Exact Mass	460.522 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/SANIRTQDABNCHF-UHFFFAOYSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/SANIRTQDABNCHF-UHFFFAOYSA-N/CHMO0000470
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2025-01-29T10:17:13.947589
MetadataModified	2025-01-29T16:10:20.273541
MetadataPublished	2024-10-17

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
63226-13-1	ACToR
113160	PubChem
717920	eMolecules
MCULE-3971976340	Mcule
SCHEMBL51872	SureChEMBL
DTXSID6069799	EPA CompTox Dashboard
ZINC000001784481	ZINC
J438.254D	Nikkaji
CB3213755	ChemicalBook
FOGVAB	CCDC
The data in this table is sourced from UniChem at EBI.