Spectrum MoNA016902 for 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
WUUGFSXJNOTRMR-IOSLPCCCSA-N
C11H15N5O3S
297.08956034000005
OC1C(O)C(OC1N2C=NC=3C(=NC=NC32)N)CSC
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)/t5-,7-,8-,11-/m1/s1

Mass Spectral Metadata

NameValue
C11H15N5O3S
-1
1.990717
-1
LC-ESI-QTOF
XEVO-G2S
6V (MS1); Ramp 15V-30V (MSE)
MSMS-USMARCStd-Pos-V1.msp
positive
1.2182254307607812
0.626044029500641
320.0784
[M+Na]+
2.906600383161569 ppm
-9.303400000817419E-4 Da