Dataset

Trichodermamide C

This MassBank record with Accession MSBNK-AAFC-AC000901 contains the MS2 mass spectrum of Trichodermamide C with the InChIkey PCMUPOUDXMFDRE-NYGSYELISA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H22N2O9/c1-23(12-8-10-4-6-14(29-2)17(30-3)16(10)31-20(12)27)19(26)11-9-21(28)15(25)7-5-13(24)18(21)32-22-11/h4-8,13,15,18,24-25,28H,9H2,1-3H3/t13-,15-,18+,21+/m1/s1
SMILES CN(C1=CC2=C(C(=C(C=C2)OC)OC)OC1=O)C(=O)C3=NO[C@H]4[C@@H](C=C[C@H]([C@]4(C3)O)O)O
InChI Key PCMUPOUDXMFDRE-NYGSYELISA-N
Molecular Formula C21H22N2O9
Exact Mass 446.132 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-AC000901
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:24:19.203212
MetadataModified 2024-01-11T09:24:19.346254
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL262328 ChEMBL
JOBGAJ CCDC
J3.434.695J Nikkaji
ZINC000029048285 ZINC
DTXSID50894032 EPA CompTox Dashboard
56404132 PubChem: Thomson Pharma
70023955 NMRShiftDB
25067253 PubChem
The data in this table is sourced from UniChem at EBI.