Spectrum VF-NPL-QEHF011785 for Silibinin

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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
Arpana Vaniya
35HCD
NP_C2_84_p1_A08_POS_QEHF_2024.raw
17
positive
ESI-QFT
Thermo Q Exactive HF
MS2
direct injection
4.7455442279355236
0.7378790125214406
521.08447265625
[M+K]+
259.31351794309296 ppm
-0.13512424775001364 Da