Spectrum VF-NPL-QEHF010570 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
426.131467664
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_1158.raw
14
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.436993344043347
0.7295024084834737
427.13873291015614
[M+H]+
1.6499413178367794 ppm
-7.047538438769152E-4 Da