Spectrum CCMSLIB00005464581 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
20398-34-9
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
C10H15N5O10P2
427.02941494000004
O=P(O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O
XTWYTFMLZFPYCI-KQYNXXCUSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
Orbitrap
427.029
-1
MSV000084496/peak/mzXML/GNPS00007_D1_n.mzXML
MS2
GNPS-MSMLS
Dorrestein, mpanitchpakdi, Kelly Weldon
negative
1.9081617108129876
0.49839133865156243
426.022
[M-H]-
0.32613339230417465 ppm
-1.389400000562091E-4 Da