Spectrum VF-NPL-LTQ001284 for (2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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/C21H22O11/c22-6-11-14(25)17(28)19(30)21(32-11)12-9(24)5-10-13(15(12)26)16(27)18(29)20(31-10)7-1-3-8(23)4-2-7/h1-5,11,14,17-26,28-30H,6H2/t11-,14-,17+,18+,19-,20-,21?/m1/s1
C21H22O11
450.116211524
O=C1C2=C(O)C(=C(O)C=C2OC(C3=CC=C(O)C=C3)C1O)C4OC(CO)C(O)C(O)C4O
SPSWAOUJDYQZHR-OIKOUPSRSA-N

Mass Spectral Metadata

NameValue
35
MX_C1_509_p18_C09_POS_iTree_06.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
2.5593371832106677
0.8053158693446238
489.11585815429686
M+H
77674.18699868034 ppm
37.991676630296865 Da