CID 3006118

45lq9b0v54

Structural Information

Molecular Formula
C11H19N5O14P3
SMILES
C[N+]1=CN(C2=NC(=NC(=O)C21)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
InChI
InChI=1S/C11H18N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-7,10,17-18H,2H2,1H3,(H5-,12,14,19,20,21,22,23,24,25,26)/p+1/t4-,5?,6-,7-,10-/m1/s1
InChIKey
PQURAYJQMXQMDN-XXWJQXOGSA-O
Compound name
[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-5H-purin-7-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

66
References

0
Patents

538.01416 Da
Monoisotopic Mass

-6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.02144 200.7
[M+Na]+ 561.00338 206.6
[M-H]- 537.00688 194.7
[M+NH4]+ 556.04798 201.2
[M+K]+ 576.97732 202.8
[M+H-H2O]+ 521.01142 188.5
[M+HCOO]- 583.01236 203.8
[M+CH3COO]- 597.02801 229.4
[M+Na-2H]- 558.98883 197.4
[M]+ 538.01361 200.5
[M]- 538.01471 200.5
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.