CID 157010248

M7g(5')pppm6am

Structural Information

Molecular Formula
C23H34N10O17P3
SMILES
CNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)[N+]5=CN(C6=C5N=C(NC6=O)N)C)O)O)O)OC
InChI
InChI=1S/C23H33N10O17P3/c1-25-17-11-18(27-6-26-17)32(7-28-11)22-16(44-3)14(35)10(48-22)5-46-52(40,41)50-53(42,43)49-51(38,39)45-4-9-13(34)15(36)21(47-9)33-8-31(2)12-19(33)29-23(24)30-20(12)37/h6-10,13-16,21-22,34-36H,4-5H2,1-3H3,(H6-,24,25,26,27,29,30,37,38,39,40,41,42,43)/p+1
InChIKey
JKXBDMASZFWFPA-UHFFFAOYSA-O
Compound name
[[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[3-hydroxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

815.13165 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 816.13893 244.7
[M+Na]+ 838.12087 252.5
[M-H]- 814.12437 237.3
[M+NH4]+ 833.16547 245.5
[M+K]+ 854.09481 250.2
[M+H-H2O]+ 798.12891 233.0
[M+HCOO]- 860.12985 246.9
[M+CH3COO]- 874.14550 250.2
[M+Na-2H]- 836.10632 230.7
[M]+ 815.13110 252.3
[M]- 815.13220 252.3
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.