Dataset

KU60648

This MassBank record with Accession MSBNK-UoB-XB000200 contains the MS2 mass spectrum of KU60648 with the InChIkey AATCBLYHOUOCTO-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C33H34N4O4S/c1-2-35-12-14-36(15-13-35)21-29(39)34-26-11-10-23(33-31(26)25-6-3-4-9-28(25)42-33)22-7-5-8-24-27(38)20-30(41-32(22)24)37-16-18-40-19-17-37/h3-11,20H,2,12-19,21H2,1H3,(H,34,39)
SMILES CCN1CCN(CC1)CC(Nc(ccc2c(ccc3)c4c3c(=O)cc(N5CCOCC5)o4)c6c2sc7c6cccc7)=O
InChI Key AATCBLYHOUOCTO-UHFFFAOYSA-N
Molecular Formula C33H34N4O4S
Exact Mass 582.230 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-XB000200
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:09:35.363584
MetadataModified 2025-02-09T19:56:16.775681
MetadataPublished 2022-11-08
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
11964036 PubChem
22422302 PubChem: Thomson Pharma
LSM-4935 LINCS
PD003545 ProbesDrugs
ZINC000100766433 ZINC
SCHEMBL4111679 SureChEMBL
8011 Guide to Pharmacology
LM6DZS6PYA FDA SRS
94302 ChEBI
50319926 BindingDB
CB12667538 ChemicalBook
HY-13431 MedChemExpress
J3.351.611H Nikkaji
CHEMBL1086377 ChEMBL
The data in this table is sourced from UniChem at EBI.