CID 513615

Ppba

Structural Information

Molecular Formula
C9H14N5O3P
SMILES
C1=NC(=C2C(=N1)N(C=N2)CCCCP(=O)(O)O)N
InChI
InChI=1S/C9H14N5O3P/c10-8-7-9(12-5-11-8)14(6-13-7)3-1-2-4-18(15,16)17/h5-6H,1-4H2,(H2,10,11,12)(H2,15,16,17)
InChIKey
NJJCLNUPWYMLLD-UHFFFAOYSA-N
Compound name
4-(6-aminopurin-9-yl)butylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

168
Patents

271.08344 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.09072 161.7
[M+Na]+ 294.07266 170.4
[M-H]- 270.07616 157.5
[M+NH4]+ 289.11726 174.1
[M+K]+ 310.04660 166.9
[M+H-H2O]+ 254.08070 151.2
[M+HCOO]- 316.08164 184.2
[M+CH3COO]- 330.09729 194.3
[M+Na-2H]- 292.05811 165.2
[M]+ 271.08289 163.4
[M]- 271.08399 163.4
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.