Spectrum VF-NPL-LTQ003275 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
402.13146766399996
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
35
MX_C3_196_p05_F08_iTree_POS_26.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.10804513349838965
0.15587617829031278
402.95570373535156
M-H
4545.194557053535 ppm
1.8315120713515967 Da