CID 5481467

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

Structural Information

Molecular Formula
C18H30N5O4P
SMILES
C[C@H](CN1C=NC2=C(N=CN=C21)NCCCC3CCCCC3)OCP(=O)(O)O
InChI
InChI=1S/C18H30N5O4P/c1-14(27-13-28(24,25)26)10-23-12-22-16-17(20-11-21-18(16)23)19-9-5-8-15-6-3-2-4-7-15/h11-12,14-15H,2-10,13H2,1H3,(H,19,20,21)(H2,24,25,26)/t14-/m1/s1
InChIKey
FONBMHBNDZTSAU-CQSZACIVSA-N
Compound name
[(2R)-1-[6-(3-cyclohexylpropylamino)purin-9-yl]propan-2-yl]oxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.20355 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.21083 197.3
[M+Na]+ 434.19277 199.2
[M-H]- 410.19627 194.8
[M+NH4]+ 429.23737 203.1
[M+K]+ 450.16671 195.8
[M+H-H2O]+ 394.20081 184.4
[M+HCOO]- 456.20175 213.5
[M+CH3COO]- 470.21740 221.6
[M+Na-2H]- 432.17822 196.4
[M]+ 411.20300 196.9
[M]- 411.20410 196.9
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.