Spectrum CCMSLIB00000853965 for NCGC00263645-02_C11H15N5O3S_5'-Methylthioadenosine

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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
2457-80-9
n/a
InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)
C11H15N5O3S
297.08956034000005
OC1C(O)C(OC1N2C=NC=3C(=NC=NC32)N)CSC
WUUGFSXJNOTRMR-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
297.09
1
A4_RA4_01_7939.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
vphelan, Jadhav/Dorrestein, lfnothias
positive
1.0500871878917049
0.1729095154819663
298.097
[M+H]+
1.779085331514451 ppm
-5.303400000684633E-4 Da