Spectrum VF-NPL-QEHF007743 for [3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl] (Z)-2-methylbut-2-enoate

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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/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
65HCD
MX_C2_568_p23_C06_NEG_QEHF_99.raw
10
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.4329267105239225
0.6208465026303369
385.1292724609375
[M-H]-
0.011900062703639887 ppm
-4.583062491292367E-6 Da