Dataset

Antrafenine; LC-ESI-Q; MS; POS; 15 V, 30 V

This MassBank record with Accession MSBNK-Waters-WA001831 contains the MS mass spectrum of Antrafenine with the InChIkey NWGGKKGAFZIVBJ-UHFFFAOYSA-N.

Chemical Information

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
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
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    • 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.