CID 472192

Chembl66356

Structural Information

Molecular Formula

C₈H₁₁BrN₅O₄P

SMILES

C1=NC(=C2C(=N1)N(C(=N2)Br)CCOCP(=O)(O)O)N

InChI

InChI=1S/C8H11BrN5O4P/c9-8-13-5-6(10)11-3-12-7(5)14(8)1-2-18-4-19(15,16)17/h3H,1-2,4H2,(H2,10,11,12)(H2,15,16,17)

InChIKey

OQEILKBTUXZPBJ-UHFFFAOYSA-N

Compound name

2-(6-amino-8-bromopurin-9-yl)ethoxymethylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 350.9732 Da
Monoisotopic Mass: -1.2
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]+	351.98048	171.6
[M+Na]+	373.96242	183.7
[M-H]-	349.96592	170.9
[M+NH4]+	369.00702	184.8
[M+K]+	389.93636	172.4
[M+H-H2O]+	333.97046	167.3
[M+HCOO]-	395.97140	191.8
[M+CH3COO]-	409.98705	203.8
[M+Na-2H]-	371.94787	175.9
[M]+	350.97265	192.6
[M]-	350.97375	192.6

Literature stripe

literature stripe

Patent stripe

patents stripe