Spectrum VF-NPL-QEHF020360 for Parfumine

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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/C20H19NO5/c1-21-6-5-11-7-16(24-2)14(22)8-13(11)20(21)9-12-3-4-15-18(26-10-25-15)17(12)19(20)23/h3-4,7-8,22H,5-6,9-10H2,1-2H3
C20H19NO5
353.12632270800003
O=C1C2=C3OCOC3=CC=C2CC14C5=CC(O)=C(OC)C=C5CCN4C
AHNUBWYOIHCGFN-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_UC_1826_p23_B10_8.raw
13
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.330795630765348
0.7671307000643816
371.1601257324219
[M+NH4]+
12.870390020358217 ppm
-0.004776975578181464 Da