Dataset

Cephaeline

This MassBank record with Accession MSBNK-RIKEN-PR300715 contains the MS2 mass spectrum of Cephaeline with the InChIkey DTGZHCFJNDAHEN-OZEXIGSWSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1
SMILES CC[C@H]1CN2CCC3=CC(OC)=C(OC)C=C3[C@@H]2C[C@@H]1C[C@H]1NCCC2=CC(O)=C(OC)C=C12
InChI Key DTGZHCFJNDAHEN-OZEXIGSWSA-N
Molecular Formula C28H38N2O4
Exact Mass 466.622 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-PR300715
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:12:51.677202
MetadataModified 2025-02-09T18:23:14.217080
MetadataPublished 2019-03-28
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
50478475 BindingDB
HY-N4118 MedChemExpress
J5.985D Nikkaji
C09390 KEGG Ligand
CHEMBL255708 ChEMBL
3533 ChEBI
36752335 eMolecules
30487981 eMolecules
442195 PubChem
99236470 PubChem: Thomson Pharma
60025472 NMRShiftDB
483-17-0 ACToR
PD043693 ProbesDrugs
QA971541A1 FDA SRS
LSM-3808 LINCS
K16 PDBe
SCHEMBL181711 SureChEMBL
8923 Brenda
ZINC000003871989 ZINC
The data in this table is sourced from UniChem at EBI.