Spectrum PT201650 for Adenosine-3',5'-cyclicmonophosphate

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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
329.21
C10H12N5O6P
329.05251973400004
O=P1(O)OCC2OC(N3C=NC=4C(=NC=NC43)N)C(O)C2O1
InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
IVOMOUWHDPKRLL-KQYNXXCUSA-N

Mass Spectral Metadata

NameValue
PT201650
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
Copyright(C) 2009 Plant Science Center, RIKEN
Q-Tof Premier, Waters
LC-Q-TOF/MS
ESI
120 C
Q
Q
LOW-ENERGY CID
Ramp 5-45 V
TOF
Continuum
CH3CN/H2O
3.0 kV
35.0 V
[M-H]-
MS2
negative
1.1231622153933056
0.8101902791308919
328.04472
[M-H]-
1.5965323266565556 ppm
-5.237340000689983E-4 Da