Spectrum PR100564 for Guanosine 5'-diphosphate-D-mannose

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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
Nucleotide-carbohydrates
InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1
MVMSCBBUIHUTGJ-GDJBGNAASA-N
C16H25N5O16P2
605.0771529799999
O=P(O)(OCC1OC(N2C=NC=3C(O)=NC(=N)NC32)C(O)C1O)OP(=O)(O)OC4OC(CO)C(O)C(O)C4O

Mass Spectral Metadata

NameValue
PR100564
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
CC BY-SA
Acquisition and generation of the data is financially supported in part by CREST/JST.
605.07715
UPLC Q-Tof Premier, Waters
LC-ESI-QTOF
MS2
Ramp 5-60 V
Continuum
600.0 L/Hr
420 C
LOW-ENERGY CID
ESI
1.0 sec/scan (m/z = 50-1000)
120 C
3.0 kV
23.0 V
CH3CN(0.1%HCOOH) / H2O(0.1%HCOOH)
negative
1.6977002635237601
0.8724453512655493
604.06935
[M-H]-
0.8723832783506438 ppm
-5.269799999041425E-4 Da