Dataset

fast-atom bombardment mass spectrometry (FABMS)

dataset for fast-atom bombardment mass spectrometry (FABMS)

Chemical Information

molecular Image
InChI InChI=1S/C30H44N2O3S/c1-19-6-8-22(9-7-19)36(33,34)32-31-18-20(2)24-10-11-25-23-16-27(35-5)30-17-21(30)12-15-29(30,4)26(23)13-14-28(24,25)3/h6-9,18,20-21,23-27,32H,10-17H2,1-5H3/b31-18+/t20-,21-,23+,24-,25+,26+,27-,28-,29-,30+/m1/s1
SMILES CO[C@@H]1C[C@H]2[C@@H]3CC[C@@H]([C@@]3(C)CC[C@@H]2[C@@]2([C@@]31C[C@H]3CC2)C)[C@@H](/C=N/NS(=O)(=O)c1ccc(cc1)C)C
InChI Key MIJBNTYGWSAZSG-LIQRDYASSA-N
Molecular Formula C30H44N2O3S
Exact Mass 512.747 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/MIJBNTYGWSAZSG-LIQRDYASSA-N/CHMO0000563
License URL
Source https://www.chemotion-repository.net/inchikey/MIJBNTYGWSAZSG-LIQRDYASSA-N/CHMO0000563
Version
Author Lisa Schmidt
Maintainer Chemotion Repository
Language english
MetadataPublished 2021-03-16
Related Molecule
  • N-[(E)-[(2S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propylidene]amino]-4-methylbenzenesulfonamide
    • Field Value
    Measurement Technique fast-atom bombardment mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    11973518 PubChem
    16419788 PubChem: Thomson Pharma
    J1.296.350E Nikkaji
    IMULOU CCDC
    The data in this table is sourced from UniChem at EBI.