Spectrum MoNA001277 for Enterolactone

Rating: (*)★(*)★(*)★(*)★(*)★

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m0/s1
HVDGDHBAMCBBLR-WMLDXEAASA-N
C18H18O4
298.120509056
O=C1OCC(CC=2C=CC=C(O)C2)C1CC=3C=CC=C(O)C3

Mass Spectral Metadata

NameValue
1.087208
C18H16O4
Thermo Q Exactive HF
HCD (NCE 20-30-40%)
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
Liquid Chromatography (LC)
MS2
Electrospray Ionization (ESI)
Jacob Folz
negative
1.7221283234276323
0.43799712507453836
297.1129
[M-H]-
1.1209745520578838 ppm
-3.3305599998811886E-4 Da