Dataset

Aurantiamide

This MassBank record with Accession MSBNK-AAFC-AC000716 contains the MS2 mass spectrum of Aurantiamide with the InChIkey KSVKECXWDNCRTM-GOTSBHOMSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C25H26N2O3/c28-18-22(16-19-10-4-1-5-11-19)26-25(30)23(17-20-12-6-2-7-13-20)27-24(29)21-14-8-3-9-15-21/h1-15,22-23,28H,16-18H2,(H,26,30)(H,27,29)/t22-,23-/m0/s1
SMILES C1=CC=C(C=C1)C[C@@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3
InChI Key KSVKECXWDNCRTM-GOTSBHOMSA-N
Molecular Formula C25H26N2O3
Exact Mass 402.194 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-AAFC-AC000716
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:22:30.451105
MetadataModified 2024-01-11T09:22:30.594963
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL475827 ChEMBL
J14.631E Nikkaji
60026293 NMRShiftDB
PD158590 ProbesDrugs
185904 PubChem
SCHEMBL4372161 SureChEMBL
85261115 PubChem: Thomson Pharma
58115-31-4 ACToR
ZINC000006096537 ZINC
HY-N2909 MedChemExpress
DTXSID90893261 EPA CompTox Dashboard
196854 Brenda
The data in this table is sourced from UniChem at EBI.