Spectrum VF-NPL-QEHF012266 for (2S)-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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/C21H22O8/c22-10-17-18(24)19(25)20(26)21(29-17)27-12-6-7-13-14(23)9-15(28-16(13)8-12)11-4-2-1-3-5-11/h1-8,15,17-22,24-26H,9-10H2/t15-,17+,18+,19-,20+,21+/m0/s1
C21H22O8
402.131467664
O=C1C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C=4C=CC=CC4)C1
HPMCYOSTTZQBAP-ZRWXNEIDSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C3_196_p05_F08_NEG_QEHF_206.raw
19
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.5684315261556554
0.5547123826294174
401.1241760253906
[M-H]-
0.03898695299954587 ppm
-1.5638609397683467E-5 Da