Spectrum MoNA001826 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
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
UBORTCNDUKBEOP-UUOKFMHZSA-N
C10H12N4O6

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent QTOF 6550
10
C10H12N4O6
284.07569
284.07569
qtof_library_rp_pos_proton_sept_2018_dinesh_barupal.msp
positive
2.2586202563618714
0.6517000486209262
285.082891845703
[M+H]+
2.6738128409733664 ppm
-7.62258296958862E-4 Da