CID 135921681

Gdp-valienol(2-)

Structural Information

Molecular Formula
C17H25N5O15P2
SMILES
C1=C([C@H]([C@@H]([C@H]([C@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)O)CO
InChI
InChI=1S/C17H25N5O15P2/c18-17-20-14-8(15(29)21-17)19-4-22(14)16-13(28)11(26)7(35-16)3-34-38(30,31)37-39(32,33)36-6-1-5(2-23)9(24)12(27)10(6)25/h1,4,6-7,9-13,16,23-28H,2-3H2,(H,30,31)(H,32,33)(H3,18,20,21,29)/t6-,7+,9+,10-,11+,12-,13+,16+/m0/s1
InChIKey
SBXHHXUHVHYPDE-WPOGMVEHSA-N
Compound name
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

601.0822 Da
Monoisotopic Mass

-6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.08948 218.5
[M+Na]+ 624.07142 222.3
[M-H]- 600.07492 212.3
[M+NH4]+ 619.11602 217.9
[M+K]+ 640.04536 220.5
[M+H-H2O]+ 584.07946 204.2
[M+HCOO]- 646.08040 220.1
[M+CH3COO]- 660.09605 224.4
[M+Na-2H]- 622.05687 215.8
[M]+ 601.08165 212.3
[M]- 601.08275 212.3
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.