CID 135411099

Ddgp4ddg

Structural Information

Molecular Formula
C20H28N10O17P4
SMILES
C1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]2CC[C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)N5C=NC6=C5N=C(NC6=O)N
InChI
InChI=1S/C20H28N10O17P4/c21-19-25-15-13(17(31)27-19)23-7-29(15)11-3-1-9(43-11)5-41-48(33,34)45-50(37,38)47-51(39,40)46-49(35,36)42-6-10-2-4-12(44-10)30-8-24-14-16(30)26-20(22)28-18(14)32/h7-12H,1-6H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H3,21,25,27,31)(H3,22,26,28,32)/t9-,10-,11+,12+/m0/s1
InChIKey
ZCJZKMRHZASCHK-NNYUYHANSA-N
Compound name
[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

804.0584 Da
Monoisotopic Mass

-6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.06568 234.1
[M+Na]+ 827.04762 240.4
[M-H]- 803.05112 227.8
[M+NH4]+ 822.09222 233.6
[M+K]+ 843.02156 238.6
[M+H-H2O]+ 787.05566 220.0
[M+HCOO]- 849.05660 235.3
[M+CH3COO]- 863.07225 238.9
[M+Na-2H]- 825.03307 213.9
[M]+ 804.05785 225.5
[M]- 804.05895 225.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.