Dataset

Thalsimine; LC-ESI-QQQ; MS; [M+H]+

This MassBank record with Accession MSBNK-RIKEN_NPDepo-CB000095 contains the MS mass spectrum of Thalsimine with the InChIkey YWNUNVSMOKMJMG-GDLZYMKVSA-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-/m1/s1
SMILES COc1ccc2cc1Oc1ccc(cc1)CC1=NCCc3cc(OC)c(cc31)Oc1c(OC)c(OC)c(OC)c3c1[C@@H](C2)N(C)CC3
InChI Key YWNUNVSMOKMJMG-GDLZYMKVSA-N
Molecular Formula C38H40N2O7
Exact Mass 636.752 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-CB000095
Version
Author
Maintainer
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MetadataPublished 2018-04-04
Related Molecule
  • (14R)-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
    16396622 pubchem
    The data in this table is sourced from UniChem at EBI.