CID 157010230

Gdp-guluronate

Structural Information

Molecular Formula
C16H23N5O17P2
SMILES
C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC(=O)C(C(C(C(C=O)O)O)O)O)O)O)N=C(NC2=O)N
InChI
InChI=1S/C16H23N5O17P2/c17-16-19-12-6(13(29)20-16)18-3-21(12)14-10(27)8(25)5(36-14)2-35-39(31,32)38-40(33,34)37-15(30)11(28)9(26)7(24)4(23)1-22/h1,3-5,7-11,14,23-28H,2H2,(H,31,32)(H,33,34)(H3,17,19,20,29)
InChIKey
JMGRTSWUCIVEIG-UHFFFAOYSA-N
Compound name
[[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 2,3,4,5-tetrahydroxy-6-oxohexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

619.0564 Da
Monoisotopic Mass

-7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.06368 215.2
[M+Na]+ 642.04562 221.6
[M+NH4]+ 637.09022 218.5
[M+K]+ 658.01956 220.2
[M-H]- 618.04912 212.3
[M+Na-2H]- 640.03107 220.6
[M]+ 619.05585 216.4
[M]- 619.05695 216.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.