Dataset

Sissotrine

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00186 contains the MS2 mass spectrum of Sissotrine with the InChIkey LFEUICHQZGNOHD-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3
SMILES COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O
InChI Key LFEUICHQZGNOHD-UHFFFAOYSA-N
Molecular Formula C22H22O10
Exact Mass 446.121 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML00186
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:26:54.828681
MetadataModified 2024-01-11T22:26:55.004771
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
MCULE-5786116593 Mcule
SCHEMBL21013018 SureChEMBL
HMDB0033990 Human Metabolome Database
5358913 PubChem
5928-26-7 ACToR
60024539 NMRShiftDB
CHEMBL1405026 ChEMBL
30157472 eMolecules
The data in this table is sourced from UniChem at EBI.