CID 475166

[(1r)-2-[2-amino-6-(7-cyclohexylheptylamino)-7h-purin-9-yl]-1-methyl-ethoxy]methylphosphonic acid

Structural Information

Molecular Formula
C22H40N6O4P
SMILES
C[C@H](C[N+]1=CNC2=C(N=C(N=C21)N)NCCCCCCCC3CCCCC3)OCP(=O)(O)O
InChI
InChI=1S/C22H39N6O4P/c1-17(32-16-33(29,30)31)14-28-15-25-19-20(26-22(23)27-21(19)28)24-13-9-4-2-3-6-10-18-11-7-5-8-12-18/h15,17-18H,2-14,16H2,1H3,(H5,23,24,26,27,29,30,31)/p+1/t17-/m1/s1
InChIKey
QIEXSORZZIPZPM-QGZVFWFLSA-O
Compound name
[(2R)-1-[2-amino-6-(7-cyclohexylheptylamino)-7H-purin-9-ium-9-yl]propan-2-yl]oxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.28485 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.29213 214.5
[M+Na]+ 506.27407 213.7
[M-H]- 482.27757 210.4
[M+NH4]+ 501.31867 216.2
[M+K]+ 522.24801 203.4
[M+H-H2O]+ 466.28211 204.2
[M+HCOO]- 528.28305 228.1
[M+CH3COO]- 542.29870 229.8
[M+Na-2H]- 504.25952 214.9
[M]+ 483.28430 211.0
[M]- 483.28540 211.0
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.