Dataset

Demissidine; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00044 contains the MS2 mass spectrum of Demissidine with the InChIkey JALVTHFTYRPDMB-HRRTYWNUSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1
SMILES C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C
InChI Key JALVTHFTYRPDMB-HRRTYWNUSA-N
Molecular Formula C27H45NO
Exact Mass 399.350 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00044
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • (1S,2R,5S,7S,10S,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosan-7-ol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SCHEMBL2683829 SureChEMBL
    VG66W0726Y FDA SRS
    CHEMBL2165408 ChEMBL
    101379 PubChem
    J12.041C Nikkaji
    ZINC000028539649 ZINC
    166814 ChEBI
    LMST01150001 LipidMaps
    The data in this table is sourced from UniChem at EBI.