Spectrum PS025704 for Inosine-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
428.013
C10H14N4O11P2
428.01343052799996
O=C1N=CNC2=C1N=CN2C3OC(COP(=O)(O)OP(=O)(O)O)C(O)C3O
InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
JPXZQMKKFWMMGK-KQYNXXCUSA-N

Mass Spectral Metadata

NameValue
ESI
PS025704
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
Q
Q
LOW-ENERGY CID
40
Q
CENTROID
[M+H]+
MS2
positive
0.8919584137283773
0.8118955366954187
429.31
[M+H]+
672.2402739280333 ppm
0.288599472000044 Da