Spectrum VF-NPL-QEHF010567 for dabinol

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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/C23H22O8/c1-11(9-24)16-6-13-15(30-16)5-4-12-21(13)31-20-10-29-17-8-19(28-3)18(27-2)7-14(17)23(20,26)22(12)25/h4-5,7-8,16,20,24,26H,1,6,9-10H2,2-3H3/t16-,20-,23-/m1/s1
C23H22O8
426.13146766399996
O=C1C2=CC=C3OC(C(=C)CO)CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14O
MYQAATJJIDGOMQ-AYPBNUJASA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C2_794_p08_A02_POS_QEHF_1156.raw
15
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.567801991571119
0.735247321521769
444.165283203125
[M+NH4]+
10.726774593055572 ppm
-0.004764460874980614 Da