Dataset

Oxaline

This MassBank record with Accession MSBNK-AAFC-AC000746 contains the MS2 mass spectrum of Oxaline with the InChIkey SOHAVULMGIITDH-ZXPSTKSJSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C24H25N5O4/c1-6-22(2,3)23-12-19(32-4)21(31)28-18(11-15-13-25-14-26-15)20(30)27-24(23,28)29(33-5)17-10-8-7-9-16(17)23/h6-14H,1H2,2-5H3,(H,25,26)(H,27,30)/b18-11+/t23-,24-/m0/s1
SMILES C=CC(C)(C)[C@]12C=C(C(=O)N3/C(=C/c4cnc[nH]4)/C(=N[C@@]23N(c2ccccc12)OC)O)OC
InChI Key SOHAVULMGIITDH-ZXPSTKSJSA-N
Molecular Formula C24H25N5O4
Exact Mass 447.191 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-AC000746
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:21:35.354593
MetadataModified 2024-01-11T09:21:35.517224
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
80001510 NMRShiftDB
PD131225 ProbesDrugs
ZINC000043509670 ZINC
9Z7 PDBe
CHEMBL4443890 ChEMBL
J34.195I Nikkaji
OXALIN CCDC
70698220 PubChem
The data in this table is sourced from UniChem at EBI.