Spectrum MoNA037136 for XANTHOSINE

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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
UBORTCNDUKBEOP-UUOKFMHZSA-N
C10H12N4O6
284.07568410399995
OC=1N=C(O)C=2N=CN(C2N1)C3OC(CO)C(O)C3O
InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QFT
Thermo Q Exactive HF
C10H12N4O6
positive
HCD (NCE 20-30-40%)
Sonnenburg Lab MS2 Library C18 positive method
Sonnenburg_Lab_QE_MS2_Spectra.msp
1.375937297478843
0.48564549519908723
285.0829601
[M+H]+
2.4343931314738123 ppm
-6.940039999676628E-4 Da