Spectrum CCMSLIB00000851449 for NCGC00347753-02_C19H18N4O7_9H-Purin-6-ol, 9-[1-(3-carboxyphenyl)-2,3-dideoxyheptodialdo-7,4-furanosyl]-

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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
n/a
n/a
InChI=1S/C19H18N4O7/c24-11(9-2-1-3-10(6-9)19(28)29)4-5-12-14(25)15(26)18(30-12)23-8-22-13-16(23)20-7-21-17(13)27/h1-3,6-8,12,14-15,18,25-26H,4-5H2,(H,28,29)(H,20,21,27)
C19H18N4O7
414.117548916
O=C(O)C1=CC=CC(=C1)C(=O)CCC2OC(N3C=NC=4C(O)=NC=NC43)C(O)C2O
VEDWXCWBMDQNCV-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
413.11
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
414.118
1
negative
A5_GA5_01_8453.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE
mwang87, Jadhav/Dorrestein, lfnothias
1.28570097203414
0.5851477292288643
[M-H]-
0.6606376025070834 ppm
-2.7291599997170124E-4 Da