CID 5270770

441785-21-3

Structural Information

Molecular Formula

C₁₀H₁₄N₅O₄P

SMILES

C1CC1(CN2C=NC3=C(N=CN=C32)N)OCP(=O)(O)O

InChI

InChI=1S/C10H14N5O4P/c11-8-7-9(13-4-12-8)15(5-14-7)3-10(1-2-10)19-6-20(16,17)18/h4-5H,1-3,6H2,(H2,11,12,13)(H2,16,17,18)

InChIKey

KVKDQCZZONJMEE-UHFFFAOYSA-N

Compound name

[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 31
Patents: 299.07834 Da
Monoisotopic Mass: -1.7
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]+	300.08562	174.6
[M+Na]+	322.06756	185.2
[M-H]-	298.07106	174.4
[M+NH4]+	317.11216	182.9
[M+K]+	338.04150	180.3
[M+H-H2O]+	282.07560	165.3
[M+HCOO]-	344.07654	196.6
[M+CH3COO]-	358.09219	200.2
[M+Na-2H]-	320.05301	178.6
[M]+	299.07779	179.4
[M]-	299.07889	179.4

Literature stripe

literature stripe

Patent stripe

patents stripe