Spectrum MoNA037817 for ADENOSINE 5'-DIPHOSPHATE

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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
XTWYTFMLZFPYCI-KQYNXXCUSA-N
C10H15N5O10P2
427.02941494
O=P(O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QFT
Thermo Q Exactive HF
C10H15N5O10P2
negative
HCD (NCE 20-30-40%)
Sonnenburg Lab MS2 Library C18 negative method
Sonnenburg_Lab_QE_MS2_Spectra.msp
1.8215969332039905
0.5731800121851791
426.022139
[M-H]-
1.4083772945322812E-4 ppm
5.999999075356754E-8 Da