Spectrum CCMSLIB00005464607 for ADENOSINE TRIPHOSPHATE

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
34369-07-8
InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
C10H16N5O13P3
506.99574546199995
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O
ZKHQWZAMYRWXGA-KQYNXXCUSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
Orbitrap
506.996
-1
MSV000084496/peak/mzXML/GNPS00007_E9_n.mzXML
MS2
GNPS-MSMLS
Dorrestein, mpanitchpakdi, Kelly Weldon
negative
1.7812711919271655
0.5289915949957745
505.988
[M-H]-
0.9278125172048668 ppm
-4.694619999554561E-4 Da