CID 135484547

Bch-1819

Structural Information

Molecular Formula

C₉H₁₂N₅O₅PS

SMILES

C1C(OC(S1)P(=O)(O)O)CN2C=NC3=C2N=C(NC3=O)N

InChI

InChI=1S/C9H12N5O5PS/c10-8-12-6-5(7(15)13-8)11-3-14(6)1-4-2-21-9(19-4)20(16,17)18/h3-4,9H,1-2H2,(H2,16,17,18)(H3,10,12,13,15)

InChIKey

PFVCHINKUTYLCQ-UHFFFAOYSA-N

Compound name

[5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-1,3-oxathiolan-2-yl]phosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 333.02966 Da
Monoisotopic Mass: -2.4
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]+	334.03694	167.3
[M+Na]+	356.01888	176.3
[M-H]-	332.02238	166.8
[M+NH4]+	351.06348	177.5
[M+K]+	371.99282	173.8
[M+H-H2O]+	316.02692	158.9
[M+HCOO]-	378.02786	183.1
[M+CH3COO]-	392.04351	199.5
[M+Na-2H]-	354.00433	165.9
[M]+	333.02911	168.3
[M]-	333.03021	168.3

Literature stripe

literature stripe

Patent stripe

patents stripe