Dataset

Neoxaline

This MassBank record with Accession MSBNK-AAFC-AC000786 contains the MS2 mass spectrum of Neoxaline with the InChIkey HHLNXXASUKFCCX-FUNOPTADSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C23H25N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-10,12-13,18,29H,1,11H2,2-4H3,(H,24,25)(H,26,30)/b17-10+/t18-,22-,23-/m0/s1
SMILES C=CC(C)(C)[C@]12C[C@@H](C(=O)N3/C(=C/c4cnc[nH]4)/C(=N[C@@]23N(c2ccccc12)OC)O)O
InChI Key HHLNXXASUKFCCX-FUNOPTADSA-N
Molecular Formula C23H25N5O4
Exact Mass 435.191 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-AC000786
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:21:39.552885
MetadataModified 2024-01-11T09:21:39.708997
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
PD119983 ProbesDrugs
70109172 NMRShiftDB
72546916 PubChem
The data in this table is sourced from UniChem at EBI.