Spectrum PR100743 for 5'-Deoxy-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
Nucleoside
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
C11H15N5O3S
297.08956034
OC1C(O)C(OC1N2C=NC=3C(=NC=NC32)N)CSC

Mass Spectral Metadata

NameValue
PR100743
2016.01.19 (Created 2010.06.21, modified 2012.10.22)
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
CC BY-SA
Acquisition and generation of the data is financially supported in part by CREST/JST.
297.08956
UPLC Q-Tof Premier, Waters
LC-ESI-QTOF
MS2
Ramp 5-60 V
Continuum
600.0 L/Hr
400 C
LOW-ENERGY CID
ESI
120 C
3.0 kV
23.0 V
CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
negative
0.6280432754221439
0.571669625308438
296.08176
[M-H]-
1.7709297594920013 ppm
-5.243400000267684E-4 Da