Spectrum PS035711 for Thymidine-5'-diphosphate sodium salt

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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
402.022
C10H16N2O11P2
402.02293259199996
O=C1NC(=O)N(C=C1C)C2OC(COP(=O)(O)OP(=O)(O)O)C(O)C2
InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
UJLXYODCHAELLY-XLPZGREQSA-N

Mass Spectral Metadata

NameValue
PS035711
Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
Copyright(C) 2008 Plant Science Center, RIKEN
Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183
TQD, Waters
Flow-injection QqQ/MS
ESI
Q
Q
LOW-ENERGY CID
50
Q
CENTROID
[M-H]-
MS2
negative
0.0
NaN
401.3
[M-H]-
708.5557139298297 ppm
0.28434340800004065 Da