Spectrum VF-NPL-QEHF016833 for 15,16-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(18),2,4,6(19),14,16-hexaene-3,9,17-triol

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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/C21H26O5/c1-25-20-14-5-3-4-6-15(22)9-7-13-8-10-18(23)16(11-13)17(12-14)19(24)21(20)26-2/h8,10-12,15,22-24H,3-7,9H2,1-2H3
C21H26O5
358.178023932
OC1=CC=C2C=C1C3=CC(=C(OC)C(OC)=C3O)CCCCC(O)CC2
UTKZLHKWTSXNQI-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_UC_1105_p14_A10_POS_QEHF_565.raw
16
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.846279898063913
0.7986058043543015
376.2118225097656
[M+NH4]+
12.709388563271565 ppm
-0.004781422234373167 Da