Spectrum CCMSLIB00005721390 for NCGC00347365-02!5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one [IIN-based on: CCMSLIB00000846817]

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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/C19H20O4/c1-6-18(2,3)14-16-11(7-8-13(20)22-16)15(21)12-9-10-19(4,5)23-17(12)14/h6-10,21H,1H2,2-5H3
C19H20O4
312.13615912
O=C1OC2=C(C=C1)C(O)=C3C=CC(OC3=C2C(C=C)(C)C)(C)C
WYMMNGQSPNWCIK-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
312.137
1
20200308_MSV000080492_NIH_Part1_TOF_Pos_IIN_robin_exportMerged_0i04min_200noise_mergeMSMSsum.mgf
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
Pieter Dorrestein, mpanitchpakdi, lfnothias/robinschmid
positive
0.7311258412126745
0.19320539189143263
647.263
[2M+Na]+
1.4086391466963875 ppm
9.117600000081438E-4 Da