Spectrum VF-NPL-QEHF007798 for [(2R,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate

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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/C21H24N2O10/c1-10-7-12(29-3)8-13(30-4)16(10)20(27)33-17-14(9-24)32-19(18(17)31-11(2)25)23-6-5-15(26)22-21(23)28/h5-8,14,17-19,24H,9H2,1-4H3,(H,22,26,28)/t14-,17-,18-,19-/m1/s1
C21H24N2O10
464.143094968
O=C(OC1C(OC(N2C=CC(O)=NC2=O)C1OC(=O)C)CO)C=3C(OC)=CC(OC)=CC3C
MAWCJLLSYLMLHT-UTRMSSBJSA-N

Mass Spectral Metadata

NameValue
14
35HCD
MX_C2_571_p05_A08_POS_QEHF_128.raw
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
1.0315598082958144
0.18723672125954746
465.1503601074219
[M+H]+
1.515339207684268 ppm
-7.048605781392325E-4 Da