CID 5481469

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

Structural Information

Molecular Formula
C14H26N6O4P
SMILES
CCCCCNC1=C2C(=NC(=N1)N)[N+](=CN2)C[C@@H](C)OCP(=O)(O)O
InChI
InChI=1S/C14H25N6O4P/c1-3-4-5-6-16-12-11-13(19-14(15)18-12)20(8-17-11)7-10(2)24-9-25(21,22)23/h8,10H,3-7,9H2,1-2H3,(H5,15,16,18,19,21,22,23)/p+1/t10-/m1/s1
InChIKey
FERRCFSIEVFPQU-SNVBAGLBSA-O
Compound name
[(2R)-1-[2-amino-6-(pentylamino)-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

373.17532 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.18260 186.1
[M+Na]+ 396.16454 191.0
[M-H]- 372.16804 181.0
[M+NH4]+ 391.20914 193.2
[M+K]+ 412.13848 181.9
[M+H-H2O]+ 356.17258 177.8
[M+HCOO]- 418.17352 205.4
[M+CH3COO]- 432.18917 209.0
[M+Na-2H]- 394.14999 190.3
[M]+ 373.17477 186.6
[M]- 373.17587 186.6
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.