Spectrum MoNA024145 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
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
XTWYTFMLZFPYCI-KQYNXXCUSA-N
C10H15N5O10P2
427.02941494000004
O=P(O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O

Mass Spectral Metadata

NameValue
Flow Injection
Thermo Scientific Orbitrap ID-X
LC-ESI-Orbitrap
ESI
MS2
HCD (NCE 40%)
C10H15N5O10P2
427.0
427.02941
IROA_DB_for_mona_filtered_exported_addedInfo.msp
negative
1.6863310438245322
0.42274700127642145
426.02211
[M-H]-
0.06793074671574044 ppm
-2.894000004971531E-5 Da