Dataset

Oxaline; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000744 contains the MS2 mass spectrum of Oxaline with the InChIkey SOHAVULMGIITDH-ZXPSTKSJSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C24H25N5O4/c1-6-22(2,3)23-12-19(32-4)21(31)28-18(11-15-13-25-14-26-15)20(30)27-24(23,28)29(33-5)17-10-8-7-9-16(17)23/h6-14H,1H2,2-5H3,(H,25,26)(H,27,30)/b18-11+/t23-,24-/m0/s1
SMILES C=CC(C)(C)[C@]12C=C(C(=O)N3/C(=C/c4cnc[nH]4)/C(=N[C@@]23N(c2ccccc12)OC)O)OC
InChI Key SOHAVULMGIITDH-ZXPSTKSJSA-N
Molecular Formula C24H25N5O4
Exact Mass 447.191 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000744
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MetadataPublished 2017-07-07
Related Molecule
  • (1S,9R,14E)-14-(1H-imidazol-5-ylmethylidene)-2,11-dimethoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    80001510 NMRShiftDB
    PD131225 ProbesDrugs
    ZINC000043509670 ZINC
    9Z7 PDBe
    CHEMBL4443890 ChEMBL
    J34.195I Nikkaji
    OXALIN CCDC
    70698220 PubChem
    The data in this table is sourced from UniChem at EBI.