Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)

Chemical Information

molecular Image
InChI InChI=1S/C26H40O3/c1-14(16-11-17(16)23(27)28)19-5-6-20-18-12-22(29-4)26-13-15(26)7-10-25(26,3)21(18)8-9-24(19,20)2/h14-22H,5-13H2,1-4H3,(H,27,28)/t14-,15-,16-,17+,18+,19-,20+,21+,22?,24-,25-,26+/m1/s1
SMILES COC1C[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)O)C
InChI Key GUZYJTKHMSDMSW-XOJGDPQHSA-N
Molecular Formula C26H40O3
Exact Mass 400.594 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/GUZYJTKHMSDMSW-XOJGDPQHSA-N/Mass
License URL
Source https://www.chemotion-repository.net/inchikey/GUZYJTKHMSDMSW-XOJGDPQHSA-N/Mass
Version
Author Nicolai Rosenbaum
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-02-04
Related Molecule
  • (1~{S},2~{R})-2-[(1~{R})-1-[(1~{S},2~{R},5~{R},7~{R},10~{S},11~{S},14~{R},15~{R})-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.0^{2,7}.0^{5,7}.0^{11,15}]heptadecanyl]ethyl]cyclopropane-1-carboxylic acid
    • Field Value
    Measurement Technique mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    137322013 PubChem
    The data in this table is sourced from UniChem at EBI.