Spectrum VF-NPL-LTQ002426 for 6,7-dimethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

Rating: (*)★(*)★(*)★(*)★(*)☆
  • 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/C17H20O10/c1-23-8-5-7-3-4-10(19)26-14(7)16(15(8)24-2)27-17-13(22)12(21)11(20)9(6-18)25-17/h3-5,9,11-13,17-18,20-22H,6H2,1-2H3/t9-,11-,12+,13-,17+/m1/s1
C17H20O10
384.10564683999996
O=C1OC=2C(OC3OC(CO)C(O)C(O)C3O)=C(OC)C(OC)=CC2C=C1
MLOMRDQPPYHSAX-QSDFBURQSA-N

Mass Spectral Metadata

NameValue
35
MX_C2_550_p19_C11_POS_iTree_08.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.33647578363268354
0.30627345707247294
423.103029121473
M+H
89787.61593920492 ppm
37.98941228147305 Da