Spectrum MoNA024007 for ADENOSINE TRIPHOSPHATE

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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/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
ZKHQWZAMYRWXGA-KQYNXXCUSA-N
C10H16N5O13P3
506.995745462
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O

Mass Spectral Metadata

NameValue
[M-H]-
Thermo Scientific Orbitrap ID-X
LC-ESI-Orbitrap
Flow Injection
ESI
MS2
HCD (NCE 40%)
C10H16N5O13P3
507.0
506.99575
IROA_DB_for_mona_filtered_exported_addedInfo.msp
negative
1.9543604418633214
0.47733169794645774
505.98845
0.0384633285830377 ppm
-1.9462000011571945E-5 Da