Dataset

8-Benzylcanadine

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00787 contains the MS2 mass spectrum of 8-Benzylcanadine with the InChIkey SKWMDAJIQZJZKL-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C27H27NO4/c1-29-23-9-8-19-13-21-20-15-25-24(31-16-32-25)14-18(20)10-11-28(21)22(26(19)27(23)30-2)12-17-6-4-3-5-7-17/h3-9,14-15,21-22H,10-13,16H2,1-2H3
SMILES COC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2CC6=CC=CC=C6)OCO5)C=C1)OC
InChI Key SKWMDAJIQZJZKL-UHFFFAOYSA-N
Molecular Formula C27H27NO4
Exact Mass 429.194 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-BML00787
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:21:51.721360
MetadataModified 2024-01-11T22:21:51.896070
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
61065-16-5 ACToR
322372 PubChem
57271365 PubChem: Thomson Pharma
SCHEMBL3321890 SureChEMBL
DTXSID90313999 EPA CompTox Dashboard
MCULE-3731584988 Mcule
CHEMBL1531250 ChEMBL
616992 eMolecules
The data in this table is sourced from UniChem at EBI.