Dataset

KU60648_BTP_M14; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+

This MassBank record with Accession MSBNK-UoB-XB000205 contains the MS2 mass spectrum of KU60648_BTP_M14 with the InChIkey BTMHRDSTPWZKMJ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C31H30N4O4S/c36-25-18-28(35-14-16-38-17-15-35)39-30-20(5-3-6-22(25)30)21-8-9-24(33-27(37)19-34-12-10-32-11-13-34)29-23-4-1-2-7-26(23)40-31(21)29/h1-9,18,32H,10-17,19H2,(H,33,37)
SMILES O=C1C=C(OC2=C1C=CC=C2C3=C4SC5=CC=CC=C5C4=C(C=C3)N([H])C(CN6CCNCC6)=O)N7CCOCC7
InChI Key BTMHRDSTPWZKMJ-UHFFFAOYSA-N
Molecular Formula C31H30N4O4S
Exact Mass 554.199 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-UoB-XB000205
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MetadataPublished 2023-04-21
Related Molecule
  • N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-2-piperazin-1-ylacetamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    ZINC000101696572 ZINC
    CHEMBL2420424 ChEMBL
    71817378 PubChem
    50439952 BindingDB
    The data in this table is sourced from UniChem at EBI.