Dataset

Calycanthine

This MassBank record with Accession MSBNK-RIKEN-PR300258 contains the MS2 mass spectrum of Calycanthine with the InChIkey XSYCDVWYEVUDKQ-GXRSIYKFSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21-,22-/m1/s1
SMILES CN1CC[C@@]23[C@@H]4NC5=CC=CC=C5[C@]2(CCN4C)[C@@H]1NC1=CC=CC=C31
InChI Key XSYCDVWYEVUDKQ-GXRSIYKFSA-N
Molecular Formula C22H26N4
Exact Mass 346.478 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR300258
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T19:40:39.289769
MetadataModified 2025-02-09T18:23:56.115681
MetadataPublished 2019-03-28
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
C10573 KEGG Ligand
3333 ChEBI
CHEMBL464770 ChEMBL
HY-N5121 MedChemExpress
ZINC000053277633 ZINC
CB0430676 ChemicalBook
MTBLC3333 Metabolights
F62N8QPR7V FDA SRS
5392245 PubChem
15928717 PubChem: Thomson Pharma
LSM-3336 LINCS
SCHEMBL893195 SureChEMBL
15001838 PubChem: Thomson Pharma
PD045771 ProbesDrugs
The data in this table is sourced from UniChem at EBI.