Spectrum VF-NPL-QEHF010900 for silybin

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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/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1
C25H22O10
482.121296904
O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C4OC(CO)C(OC4=C3)C5=CC=C(O)C(OC)=C5)C1O
SEBFKMXJBCUCAI-HKTJVKLFSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C2_84_p21_H10_POS_QEHF_226.raw
10
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.336668625563802
0.7466532773679255
500.1551208496094
[M+NH4]+
9.509158643801 ppm
-0.004756054390668396 Da