Dataset

Antrafenine

This MassBank record with Accession MSBNK-Waters-WA001829 contains the MS mass spectrum of Antrafenine with the InChIkey NWGGKKGAFZIVBJ-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C30H26F6N4O2/c31-29(32,33)20-4-3-5-22(18-20)40-14-12-39(13-15-40)16-17-42-28(41)24-6-1-2-7-25(24)38-26-10-11-37-27-19-21(30(34,35)36)8-9-23(26)27/h1-11,18-19H,12-17H2,(H,37,38)
SMILES n(c12)ccc(Nc(c3C(=O)OCCN(C4)CCN(c(c5)cccc5C(F)(F)F)C4)cccc3)c1ccc(C(F)(F)F)c2
InChI Key NWGGKKGAFZIVBJ-UHFFFAOYSA-N
Molecular Formula C30H26F6N4O2
Exact Mass 588.196 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA001829
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:31:38.280780
MetadataModified 2025-02-09T20:21:13.116466
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
DTXSID60203833 EPA CompTox Dashboard
J11.437E Nikkaji
135841 ChEBI
3677 DrugCentral
CHEMBL345524 ChEMBL
DB01419 DrugBank
68723 PubChem
PD009503 ProbesDrugs
15012903 PubChem: Thomson Pharma
55300-29-3 ACToR
21FS93Y6OE FDA SRS
36756954 eMolecules
SCHEMBL24297 SureChEMBL
PA164784000 PharmGKB
HMDB0015488 Human Metabolome Database
ZINC000053073961 ZINC
The data in this table is sourced from UniChem at EBI.