Dataset

KU60648_BTP_M10; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+

This MassBank record with Accession MSBNK-UoB-XB000212 contains the MS2 mass spectrum of KU60648_BTP_M10 with the InChIkey HFYKQUUKTPHBCS-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C31H28N2O9S/c34-20-14-22(33-10-12-40-13-11-33)41-27-15(5-3-6-17(20)27)16-8-9-19(23-18-4-1-2-7-21(18)43-29(16)23)32-30-26(37)24(35)25(36)28(42-30)31(38)39/h1-9,14,24-26,28,30,32,35-37H,10-13H2,(H,38,39)
SMILES O=C1C=C(N2CCOCC2)OC3=C1C=CC=C3C4=C(SC5=CC=CC=C56)C6=C(N(C7C(O)C(O)C(O)C(C(O)=O)O7)[H])C=C4
InChI Key HFYKQUUKTPHBCS-UHFFFAOYSA-N
Molecular Formula C31H28N2O9S
Exact Mass 604.152 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-XB000212
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MetadataPublished 2023-04-21
Related Molecule
  • 3,4,5-trihydroxy-6-[[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]amino]oxane-2-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    168476564 PubChem
    The data in this table is sourced from UniChem at EBI.