CID 453478

3-deaza-dda-5'-dibupo4

Structural Information

Molecular Formula
C19H31N4O5P
SMILES
CCCCOP(=O)(OCCCC)OC[C@@H]1CC[C@@H](O1)N2C=NC3=C2C=CN=C3N
InChI
InChI=1S/C19H31N4O5P/c1-3-5-11-25-29(24,26-12-6-4-2)27-13-15-7-8-17(28-15)23-14-22-18-16(23)9-10-21-19(18)20/h9-10,14-15,17H,3-8,11-13H2,1-2H3,(H2,20,21)/t15-,17+/m0/s1
InChIKey
LOJWXAFQULXQFZ-DOTOQJQBSA-N
Compound name
[(2S,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl dibutyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.20322 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.21050 201.8
[M+Na]+ 449.19244 206.1
[M-H]- 425.19594 204.1
[M+NH4]+ 444.23704 210.5
[M+K]+ 465.16638 205.1
[M+H-H2O]+ 409.20048 190.0
[M+HCOO]- 471.20142 223.9
[M+CH3COO]- 485.21707 228.0
[M+Na-2H]- 447.17789 199.6
[M]+ 426.20267 209.0
[M]- 426.20377 209.0
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.