Dataset

Desacetylbisacodyl

This MassBank record with Accession MSBNK-Eawag-EQ01151303 contains the MS2 mass spectrum of Desacetylbisacodyl with the InChIkey LJROKJGQSPMTKB-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C18H15NO2/c20-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(21)11-7-14/h1-12,18,20-21H
SMILES C1=CC=NC(=C1)C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O
InChI Key LJROKJGQSPMTKB-UHFFFAOYSA-N
Molecular Formula C18H15NO2
Exact Mass 277.110 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-Eawag-EQ01151303
Version
Author
Maintainer
Language
MetadataCreated 2025-02-09T09:43:27.518868
MetadataModified 2025-02-09T09:43:27.688747
MetadataPublished 2024-05-08
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
ZINC000005224913 ZINC
1097203 eMolecules
15071394 PubChem: Thomson Pharma
603-41-8 ACToR
SCHEMBL3615825 SureChEMBL
R09078E41Y FDA SRS
PD043689 ProbesDrugs
69046 PubChem
MCULE-6545411605 Mcule
DEKXIB CCDC
HMDB0247123 Human Metabolome Database
DEACETYLBISACODYL rxnorm
DTXSID20209053 EPA CompTox Dashboard
CHEMBL3544537 ChEMBL
J86.639C Nikkaji
DB14232 DrugBank
CB0905213 ChemicalBook
The data in this table is sourced from UniChem at EBI.