Dataset

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

This MassBank record with Accession MSBNK-AAFC-AC000896 contains the MS2 mass spectrum of Andrastin C with the InChIkey LBBHTACWNVOYKN-SNQWNFAUSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C27H38O6/c1-14-13-18-24(6)11-10-19(33-16(3)28)23(4,5)17(24)9-12-25(18,7)27(22(31)32)21(30)15(2)20(29)26(14,27)8/h13,17-19,29H,9-12H2,1-8H3,(H,31,32)/t17-,18+,19+,24-,25+,26+,27-/m1/s1
SMILES CC1=C[C@H]2[C@@]3(CC[C@@H](C([C@H]3CC[C@@]2([C@]4([C@@]1(C(=C(C4=O)C)O)C)C(=O)O)C)(C)C)OC(=O)C)C
InChI Key LBBHTACWNVOYKN-SNQWNFAUSA-N
Molecular Formula C27H38O6
Exact Mass 458.267 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-AC000896
Version
Author
Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • (3S,5S,8S,9S,10R,13R,14R)-3-acetyloxy-17-hydroxy-4,4,8,10,12,13,16-heptamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL1159997 ChEMBL
    44282265 PubChem
    ZINC000299811623 ZINC
    The data in this table is sourced from UniChem at EBI.