Dataset

fast-atom bombardment mass spectrometry (FABMS)

dataset for fast-atom bombardment mass spectrometry (FABMS)

Chemical Information

molecular Image
InChI InChI=1S/C36H54O3S/c1-8-27(24(2)3)12-11-26(5)32-17-18-33-31-16-13-28-23-29(39-40(37,38)30-14-9-25(4)10-15-30)19-21-35(28,6)34(31)20-22-36(32,33)7/h9-15,24,26-27,29,31-34H,8,16-23H2,1-7H3/b12-11+/t26-,27-,29+,31+,32-,33+,34+,35+,36-/m1/s1
SMILES CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)c1ccc(cc1)C)C
InChI Key ZTXJEKUSJCAIBH-AJHHPMMLSA-N
Molecular Formula C36H54O3S
Exact Mass 566.877 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ZTXJEKUSJCAIBH-AJHHPMMLSA-N/CHMO0000563
License URL
Source https://www.chemotion-repository.net/inchikey/ZTXJEKUSJCAIBH-AJHHPMMLSA-N/CHMO0000563
Version
Author Nicolai Rosenbaum
Maintainer Chemotion Repository
Language english
MetadataPublished 2021-03-16
Related Molecule
  • [(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
    • Field Value
    Measurement Technique fast-atom bombardment mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    11226840 PubChem
    28326461 eMolecules
    SCHEMBL1358250 SureChEMBL
    16310132 PubChem: Thomson Pharma
    TUPCUD CCDC
    ZINC000118928473 ZINC
    The data in this table is sourced from UniChem at EBI.