Spectrum CCMSLIB00004682331 for Fucoxanthin

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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
3351-86-8
InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35-,40+,41+,42-/m0/s1
C42H58O6
658.423339576
O=C(OC1CC(O)(C(=C=CC(=CC=CC(=CC=CC=C(C=CC=C(C(=O)CC23OC3(C)CC(O)CC2(C)C)C)C)C)C)C(C)(C)C1)C)C
SJWWTRQNNRNTPU-ABBNZJFMSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
658.423
1
f.gearev/2267_2/fucoxanthin-st-50ugml.mzXML;
MS2
GNPS-LIBRARY
gearev, Jenia, Gerwick
positive
1.2680607923908471
0.9147125083640023
658.78
[M+H]+
988.6602143356158 ppm
-0.6513095760000169 Da