CID 486080

Chembl113000

Structural Information

Molecular Formula

C₁₁H₁₄FN₅O₄

SMILES

CC(=O)OCC(CO)OCN1C=NC2=C1N=C(N=C2F)N

InChI

InChI=1S/C11H14FN5O4/c1-6(19)20-3-7(2-18)21-5-17-4-14-8-9(12)15-11(13)16-10(8)17/h4,7,18H,2-3,5H2,1H3,(H2,13,15,16)

InChIKey

JUUMBYFUJVSLBN-UHFFFAOYSA-N

Compound name

[2-[(2-amino-6-fluoropurin-9-yl)methoxy]-3-hydroxypropyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 299.103 Da
Monoisotopic Mass: -0.7
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]+	300.11028	163.5
[M+Na]+	322.09222	173.0
[M-H]-	298.09572	160.8
[M+NH4]+	317.13682	175.1
[M+K]+	338.06616	170.2
[M+H-H2O]+	282.10026	153.8
[M+HCOO]-	344.10120	181.0
[M+CH3COO]-	358.11685	202.4
[M+Na-2H]-	320.07767	166.5
[M]+	299.10245	167.3
[M]-	299.10355	167.3

Literature stripe

literature stripe

Patent stripe

patents stripe