Dataset

Aurantiamide; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000718 contains the MS2 mass spectrum of Aurantiamide with the InChIkey KSVKECXWDNCRTM-GOTSBHOMSA-N.

Chemical Information

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-AC000718
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MetadataPublished 2017-07-07
Related Molecule
  • N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    60026293 NMRShiftDB
    PD158590 ProbesDrugs
    185904 PubChem
    SCHEMBL4372161 SureChEMBL
    85261115 PubChem: Thomson Pharma
    58115-31-4 ACToR
    ZINC000006096537 ZINC
    196854 Brenda
    DTXSID90893261 EPA CompTox Dashboard
    CHEMBL475827 ChEMBL
    HY-N2909 MedChemExpress
    J14.631E Nikkaji
    The data in this table is sourced from UniChem at EBI.