Dataset

Isohernandezine; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR301152 contains the MS2 mass spectrum of Isohernandezine with the InChIkey FUZMQNZACIFDBL-IHLOFXLRSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)18-23-8-11-26(12-9-23)47-33-20-24(10-13-31(33)42-3)19-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30+/m1/s1
SMILES COC1=C2OC3=CC=C(C[C@H]4N(C)CCC5=CC(OC)=C(OC6=C(OC)C(OC)=C(OC)C7=C6[C@H](CC(C=C1)=C2)N(C)CC7)C=C45)C=C3
InChI Key FUZMQNZACIFDBL-IHLOFXLRSA-N
Molecular Formula C39H44N2O7
Exact Mass 652.788 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR301152
Version
Author
Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • (1R,14S)-9,19,20,21,25-pentamethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaene
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    ZINC000079183281 ZINC
    70110391 NMRShiftDB
    MCULE-7908703437 Mcule
    7098682 PubChem
    The data in this table is sourced from UniChem at EBI.