CID 5481471

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

Structural Information

Molecular Formula
C21H38N6O4P
SMILES
C[C@H](C[N+]1=CNC2=C(N=C(N=C21)N)NCCCCCCC3CCCCC3)OCP(=O)(O)O
InChI
InChI=1S/C21H37N6O4P/c1-16(31-15-32(28,29)30)13-27-14-24-18-19(25-21(22)26-20(18)27)23-12-8-3-2-5-9-17-10-6-4-7-11-17/h14,16-17H,2-13,15H2,1H3,(H5,22,23,25,26,28,29,30)/p+1/t16-/m1/s1
InChIKey
GJULWCNDEDOKGL-MRXNPFEDSA-O
Compound name
[(2R)-1-[2-amino-6-(6-cyclohexylhexylamino)-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

469.26923 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.27651 210.3
[M+Na]+ 492.25845 210.0
[M-H]- 468.26195 206.5
[M+NH4]+ 487.30305 212.6
[M+K]+ 508.23239 199.9
[M+H-H2O]+ 452.26649 200.2
[M+HCOO]- 514.26743 224.3
[M+CH3COO]- 528.28308 226.9
[M+Na-2H]- 490.24390 211.1
[M]+ 469.26868 206.5
[M]- 469.26978 206.5
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.