Spectrum CCMSLIB00000578116 for 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
439176
C11H15N5O3S
297.08956034
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)
WUUGFSXJNOTRMR-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial standard
Q-Exactive Plus
297.09
0
IROA_PLATE_ce_neg_1_D.mzXML
MS2
GNPS-EMBL-MCF
Alexandrov Theodore, pphapale, Prasad
negative
0.34411855326214963
0.1270724424244754
296.082
[M-H]-
0.9603420674253502 ppm
-2.8434000000743254E-4 Da