CID 10327854

Ddap4dda

Structural Information

Molecular Formula
C20H28N10O15P4
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=C(N=CN=C43)N)N5C=NC6=C(N=CN=C65)N
InChI
InChI=1S/C20H28N10O15P4/c21-17-15-19(25-7-23-17)29(9-27-15)13-3-1-11(41-13)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-12-2-4-14(42-12)30-10-28-16-18(22)24-8-26-20(16)30/h7-14H,1-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H2,21,23,25)(H2,22,24,26)/t11-,12-,13+,14+/m0/s1
InChIKey
FKKYMSVZWOGSDR-IGQOVBAYSA-N
Compound name
[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2S,5R)-5-(6-aminopurin-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

772.0686 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.07588 230.2
[M+Na]+ 795.05782 237.2
[M-H]- 771.06132 223.4
[M+NH4]+ 790.10242 229.8
[M+K]+ 811.03176 234.8
[M+H-H2O]+ 755.06586 215.3
[M+HCOO]- 817.06680 231.6
[M+CH3COO]- 831.08245 235.3
[M+Na-2H]- 793.04327 208.9
[M]+ 772.06805 222.9
[M]- 772.06915 222.9
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.