Dataset

Antrafenine

This MassBank record with Accession MSBNK-Waters-WA001831 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-WA001831
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:47:45.152638
MetadataModified 2024-01-11T22:47:45.305099
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
DB01419 DrugBank
CHEMBL345524 ChEMBL
36756954 eMolecules
135841 ChEBI
3677 DrugCentral
DTXSID60203833 EPA CompTox Dashboard
HMDB0015488 Human Metabolome Database
PA164784000 PharmGKB
ZINC000053073961 ZINC
SCHEMBL24297 SureChEMBL
J11.437E Nikkaji
68723 PubChem
PD009503 ProbesDrugs
15012903 PubChem: Thomson Pharma
55300-29-3 ACToR
21FS93Y6OE FDA SRS
The data in this table is sourced from UniChem at EBI.