Dataset

Trichodermamide C; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000897 contains the MS2 mass spectrum of Trichodermamide C with the InChIkey PCMUPOUDXMFDRE-NYGSYELISA-N.

Chemical Information

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-AC000897
Version
Author
Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • (4aS,5R,8R,8aS)-N-(7,8-dimethoxy-2-oxochromen-3-yl)-4a,5,8-trihydroxy-N-methyl-4,5,8,8a-tetrahydro-1,2-benzoxazine-3-carboxamide
    • 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
    25067253 PubChem
    70023955 NMRShiftDB
    56404132 PubChem: Thomson Pharma
    The data in this table is sourced from UniChem at EBI.