Dataset
Neoxaline
Chemical Info
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 |
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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 |
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DOI | |
License URL | https://creativecommons.org/licenses/by-sa/4.0 |
Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000787 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T09:23:27.960337 |
MetadataModified | 2024-01-11T09:23:28.107345 |
MetadataPublished | 2017-07-07 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
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PD119983 | ProbesDrugs |
70109172 | NMRShiftDB |
72546916 | PubChem |
The data in this table is sourced from UniChem at EBI. |