Spectrum MCH00020 for Adenosine 5'-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
Natural Product
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
506.99574546199995
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O

Mass Spectral Metadata

NameValue
MCH00020
2016.01.19 (Created 2011.01.06, modified 2011.08.03)
Yoshikuni K, Tajiri M, Wada Y, Osaka Medical Center for Maternal and Child Health
CC BY-SA
506.99575
LTQ Orbitrap XL, Thermo Scientific
LC-ESI-ITFT
MS2
0.908423 min
negative
0.7240764504824392
0.23092897024141745
506.0
[M-H]-
22.787624506017785 ppm
0.011530538000044999 Da