CID 5481470

[(1r)-2-[2-amino-6-(3-cyclohexylpropylamino)-7h-purin-9-yl]-1-methyl-ethoxy]methylphosphonic acid

Structural Information

Molecular Formula
C18H32N6O4P
SMILES
C[C@H](C[N+]1=CNC2=C(N=C(N=C21)N)NCCCC3CCCCC3)OCP(=O)(O)O
InChI
InChI=1S/C18H31N6O4P/c1-13(28-12-29(25,26)27)10-24-11-21-15-16(22-18(19)23-17(15)24)20-9-5-8-14-6-3-2-4-7-14/h11,13-14H,2-10,12H2,1H3,(H5,19,20,22,23,25,26,27)/p+1/t13-/m1/s1
InChIKey
YDGRHLUSHMOMKJ-CYBMUJFWSA-O
Compound name
[(2R)-1-[2-amino-6-(3-cyclohexylpropylamino)-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

427.22226 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.22954 197.7
[M+Na]+ 450.21148 198.8
[M-H]- 426.21498 194.4
[M+NH4]+ 445.25608 201.7
[M+K]+ 466.18542 189.2
[M+H-H2O]+ 410.21952 188.1
[M+HCOO]- 472.22046 212.7
[M+CH3COO]- 486.23611 218.2
[M+Na-2H]- 448.19693 199.9
[M]+ 427.22171 193.0
[M]- 427.22281 193.0
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.