CID 135411102

Appnhppddg

Structural Information

Molecular Formula
C20H29N11O17P4
SMILES
C1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(NP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O)N5C=NC6=C5N=C(NC6=O)N
InChI
InChI=1S/C20H29N11O17P4/c21-15-11-16(24-5-23-15)31(7-25-11)19-14(33)13(32)9(46-19)4-44-52(41,42)48-50(37,38)29-49(35,36)47-51(39,40)43-3-8-1-2-10(45-8)30-6-26-12-17(30)27-20(22)28-18(12)34/h5-10,13-14,19,32-33H,1-4H2,(H,39,40)(H,41,42)(H2,21,23,24)(H3,22,27,28,34)(H3,29,35,36,37,38)/t8-,9+,10+,13+,14+,19+/m0/s1
InChIKey
MSHZRJLFWFCRRE-CKIFRNGSSA-N
Compound name
[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-N-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

819.06934 Da
Monoisotopic Mass

-7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 820.07662 243.0
[M+Na]+ 842.05856 249.0
[M-H]- 818.06206 236.6
[M+NH4]+ 837.10316 242.5
[M+K]+ 858.03250 248.6
[M+H-H2O]+ 802.06660 229.0
[M+HCOO]- 864.06754 243.9
[M+CH3COO]- 878.08319 247.2
[M+Na-2H]- 840.04401 225.5
[M]+ 819.06879 235.2
[M]- 819.06989 235.2
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.