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: 154
Patents: 271.08344 Da
Monoisotopic Mass: -1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe