Spectrum CCMSLIB00005722260 for NCGC00381104-01![3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl] (Z)-2-methylbut-2-enoate [IIN-based on: CCMSLIB00000847554]

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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/C21H22O7/c1-5-12(2)20(23)27-15(21(3,4)24)11-26-19-17-14(8-9-25-17)10-13-6-7-16(22)28-18(13)19/h5-10,15,24H,11H2,1-4H3/b12-5-
C21H22O7
386.136553044
O=C1OC2=C(OCC(OC(=O)C(=CC)C)C(O)(C)C)C=3OC=CC3C=C2C=C1
VJVXQSFKTVUEFY-XGICHPGQSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
Orbitrap
386.137
1
MSV0000083472_NIH_NP_QE_Pos2_0i1min_r80_mergeMSMS.mgf
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
Pieter Dorrestein, mpanitchpakdi, lfnothias/robinschmid
positive
2.4997505714578807
0.9230813263507638
369.133
[M-H2O+H]+
10.34032719908572 ppm
0.0038169559999801095 Da