Spectrum MoNA011172 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
C11H15N5O3S
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
WUUGFSXJNOTRMR-IOSLPCCCSA-N
297.08956034
OC1C(O)C(OC1N2C=NC=3C(=NC=NC32)N)CSC

Mass Spectral Metadata

NameValue
20
MS2
DDA
PMID 28641411
Agilent 6550 iFunnel
Q-TOF
CC-BY
KI_HILIC V0.99f.msp.txt
AIF
0.216069785892694
0.31172280859332974
298.096832275391
[M+H]+
2.3417377623248727 ppm
-6.98064608968707E-4 Da