Dataset

Alantrypinone

This MassBank record with Accession MSBNK-AAFC-AC000408 contains the MS2 mass spectrum of Alantrypinone with the InChIkey COXWNIZQNAMTQL-NQERJWCQSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H16N4O3/c1-20-18-22-13-8-4-2-6-11(13)17(27)25(18)15(16(26)24-20)10-21(20)12-7-3-5-9-14(12)23-19(21)28/h2-9,15H,10H2,1H3,(H,23,28)(H,24,26)/t15-,20+,21+/m1/s1
SMILES C[C@]12C3=NC4=CC=CC=C4C(=O)N3[C@H](C[C@@]15C6=CC=CC=C6NC5=O)C(=O)N2
InChI Key COXWNIZQNAMTQL-NQERJWCQSA-N
Molecular Formula C21H16N4O3
Exact Mass 372.122 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-AC000408
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:24:17.559857
MetadataModified 2024-01-11T09:24:17.704347
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
10666980 PubChem
16379328 PubChem: Thomson Pharma
SIRVAQ CCDC
ZINC000013309808 ZINC
J1.571.205H Nikkaji
DTXSID70891846 EPA CompTox Dashboard
15699663 PubChem: Thomson Pharma
70010939 NMRShiftDB
The data in this table is sourced from UniChem at EBI.