Dataset

(S,S)-(+)-Tetrandrine; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR301506 contains the MS2 mass spectrum of (S,S)-(+)-Tetrandrine with the InChIkey WVTKBKWTSCPRNU-KYJUHHDHSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1
SMILES COC1=C2OC3=CC=C(C[C@@H]4N(C)CCC5=CC(OC)=C(OC6=C7[C@H](CC(C=C1)=C2)N(C)CCC7=CC(OC)=C6OC)C=C45)C=C3
InChI Key WVTKBKWTSCPRNU-KYJUHHDHSA-N
Molecular Formula C38H42N2O6
Exact Mass 622.762 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-PR301506
Version
Author
Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • (1S,14S)-9,20,21,25-tetramethoxy-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),18,20,22(33),24,26,31-dodecaene
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    LSM-6539 LINCS
    29EX23D5AJ FDA SRS
    PD001239 ProbesDrugs
    60063482 NMRShiftDB
    23495-89-8 ACToR
    14814177 PubChem: Thomson Pharma
    Tetrandrine-Fanchinine Selleck
    518-34-3 ACToR
    29541250 eMolecules
    501337 eMolecules
    DTXSID70881383 EPA CompTox Dashboard
    CB9855050 ChemicalBook
    MTBLC49 Metabolights
    25834 Brenda
    DB14066 DrugBank
    SCHEMBL20119 SureChEMBL
    73078 PubChem
    MCULE-2548279289 Mcule
    VS4W77H3SD FDA SRS
    50478473 BindingDB
    TETRIN CCDC
    J130.138A Nikkaji
    HY-13764 MedChemExpress
    DTXSID10178062 EPA CompTox Dashboard
    49 ChEBI
    ZINC000028116057 ZINC
    C09654 KEGG Ligand
    CHEMBL176045 ChEMBL
    12013069 PubChem: Drugs of the Future
    The data in this table is sourced from UniChem at EBI.