Dataset

Thalsimine; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR300672 contains the MS2 mass spectrum of Thalsimine with the InChIkey YWNUNVSMOKMJMG-LJAQVGFWSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C38H40N2O7/c1-40-16-14-26-34-29(40)18-23-9-12-30(41-2)32(19-23)46-25-10-7-22(8-11-25)17-28-27-21-33(31(42-3)20-24(27)13-15-39-28)47-36(34)38(45-6)37(44-5)35(26)43-4/h7-12,19-21,29H,13-18H2,1-6H3/t29-/m0/s1
SMILES COC1=C2OC3=CC=C(CC4=NCCC5=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 YWNUNVSMOKMJMG-LJAQVGFWSA-N
Molecular Formula C38H40N2O7
Exact Mass 636.745 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-PR300672
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Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • (14S)-9,19,20,21,25-pentamethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-tridecaene
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:9515 chebi
    27878676 surechembl
    29503980 surechembl
    362568 pubchem
    The data in this table is sourced from UniChem at EBI.