Dataset

fast-atom bombardment mass spectrometry (FABMS)

dataset for fast-atom bombardment mass spectrometry (FABMS)

Chemical Information

molecular Image
InChI InChI=1S/C29H46O2/c1-16(2)26(30)20-13-19(20)17(3)22-7-8-23-21-14-25(31-6)29-15-18(29)9-12-28(29,5)24(21)10-11-27(22,23)4/h16-25H,7-15H2,1-6H3/t17-,18-,19-,20+,21+,22-,23+,24+,25-,27-,28-,29+/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@H]1C[C@@H]1C(=O)C(C)C)C
InChI Key IVLSDATXNOMANO-WUXLKISSSA-N
Molecular Formula C29H46O2
Exact Mass 426.674 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/IVLSDATXNOMANO-WUXLKISSSA-N/CHMO0000563
License URL
Source https://www.chemotion-repository.net/inchikey/IVLSDATXNOMANO-WUXLKISSSA-N/CHMO0000563
Version
Author Nicolai Rosenbaum
Maintainer Chemotion Repository
Language english
MetadataPublished 2021-03-16
Related Molecule
  • 1-[(1S,2R)-2-[(1R)-1-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethyl]cyclopropyl]-2-methylpropan-1-one
    • Field Value
    Measurement Technique fast-atom bombardment mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    155804817 PubChem
    IMUMOV CCDC
    The data in this table is sourced from UniChem at EBI.