Dataset

Malformin A2; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M-H]-

This MassBank record with Accession MSBNK-AAFC-AC000881 contains the MS2 mass spectrum of Malformin A2 with the InChIkey KRQRRZFXHYYNSO-MTSZKFMLSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C22H37N5O5S2/c1-10(2)7-13-18(28)26-17(12(5)6)22(32)25-14-8-33-34-9-15(24-19(14)29)20(30)27-16(11(3)4)21(31)23-13/h10-17H,7-9H2,1-6H3,(H,23,31)(H,24,29)(H,25,32)(H,26,28)(H,27,30)/t13-,14-,15-,16+,17+/m1/s1
SMILES CC(C)C[C@@H]1C(=O)N[C@H](C(=O)N[C@@H]2CSSC[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)NC2=O)C(C)C
InChI Key KRQRRZFXHYYNSO-MTSZKFMLSA-N
Molecular Formula C22H37N5O5S2
Exact Mass 515.224 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-AC000881
Version
Author
Maintainer
Language
MetadataPublished 2017-07-07
Related Molecule
  • (1S,4S,7R,10S,13S)-7-(2-methylpropyl)-4,10-di(propan-2-yl)-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    14759319 PubChem
    ZINC000238753056 ZINC
    DTXSID80894005 EPA CompTox Dashboard
    J496.751H Nikkaji
    70109005 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.