Dataset

Cryptopine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+

This MassBank record with Accession MSBNK-RIKEN_NPDepo-NGA01048 contains the MS2 mass spectrum of Cryptopine with the InChIkey XPOJSWHIKCNLEQ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H23NO5/c1-22-7-6-14-9-19(24-2)20(25-3)10-15(14)17(23)8-13-4-5-18-21(16(13)11-22)27-12-26-18/h4-5,9-10H,6-8,11-12H2,1-3H3
SMILES COc1cc2c(cc1OC)C(=O)Cc1ccc3c(c1CN(C)CC2)OCO3
InChI Key XPOJSWHIKCNLEQ-UHFFFAOYSA-N
Molecular Formula C21H23NO5
Exact Mass 369.421 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_NPDepo-NGA01048
Version
Author
Maintainer
Language
MetadataPublished 2018-04-04
Related Molecule
  • 6,7-dimethoxy-12-methyl-16,18-dioxa-12-azatetracyclo[12.7.0.04,9.015,19]henicosa-1(14),4,6,8,15(19),20-hexaen-3-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL1339015 chembl
    178039 surechembl
    29419477 surechembl
    72616 pubchem
    MW13X5YK4A fdasrs
    CRYPTP CCDC
    175571 brenda
    DTXSID40197463 comptox
    Molport-001-742-769 molport
    The data in this table is sourced from UniChem at EBI.