Spectrum CCMSLIB00005720425 for "ADENOSINE 3',5'-DIPHOSPHATE"

Rating: (*)★(*)★(*)★(*)★( )☆

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
75431-54-8
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
C10H15N5O10P2
427.02941494000004
O=P(O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)(O)O
WHTCPDAXWFLDIH-KQYNXXCUSA-N

Mass Spectral Metadata

NameValue
PSU-MSMLS
ESI
Commercial
qTof
427.029
1
IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
MS2
Andrew D. Patterson, mpanitchpakdi, Philip Smith
positive
2.0310314089433477
0.5191767548721418
428.037
[M+H]+
0.899314779003676 ppm
-3.849400000603964E-4 Da