Dataset

Tentoxin

This MassBank record with Accession MSBNK-AAFC-AC000635 contains the MS2 mass spectrum of Tentoxin with the InChIkey SIIRBDOFKDACOK-LFXZBHHUSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/b18-12-/t15-,17-/m0/s1
SMILES C[C@H]1C(=O)N[C@H](C(=O)N(/C(=C\C2=CC=CC=C2)/C(=O)NCC(=O)N1C)C)CC(C)C
InChI Key SIIRBDOFKDACOK-LFXZBHHUSA-N
Molecular Formula C22H30N4O4
Exact Mass 414.227 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-AC000635
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:24:14.390894
MetadataModified 2024-01-11T09:24:14.562626
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
TTX PDBe
C08441 KEGG Ligand
5281143 PubChem
15930426 PubChem: Thomson Pharma
28540-82-1 ACToR
70128570 NMRShiftDB
ZINC000100230999 ZINC
DTXSID70893264 EPA CompTox Dashboard
9439 ChEBI
CB0720438 ChemicalBook
SCHEMBL2266662 SureChEMBL
FW4EQ02E0Z FDA SRS
The data in this table is sourced from UniChem at EBI.