CID 135411100

Ap4ddg

Structural Information

Molecular Formula
C20H28N10O18P4
SMILES
C1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=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)N5C=NC6=C5N=C(NC6=O)N
InChI
InChI=1S/C20H28N10O18P4/c21-15-11-16(24-5-23-15)30(7-25-11)19-14(32)13(31)9(45-19)4-43-50(36,37)47-52(40,41)48-51(38,39)46-49(34,35)42-3-8-1-2-10(44-8)29-6-26-12-17(29)27-20(22)28-18(12)33/h5-10,13-14,19,31-32H,1-4H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H2,21,23,24)(H3,22,27,28,33)/t8-,9+,10+,13+,14+,19+/m0/s1
InChIKey
LKRANBCPFAXELO-CKIFRNGSSA-N
Compound name
[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

820.05334 Da
Monoisotopic Mass

-7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.06062 239.9
[M+Na]+ 843.04256 246.0
[M-H]- 819.04606 233.8
[M+NH4]+ 838.08716 239.4
[M+K]+ 859.01650 244.5
[M+H-H2O]+ 803.05060 226.2
[M+HCOO]- 865.05154 240.9
[M+CH3COO]- 879.06719 244.4
[M+Na-2H]- 841.02801 220.4
[M]+ 820.05279 230.7
[M]- 820.05389 230.7
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.