CID 481766

Chembl306535

Structural Information

Molecular Formula

C₁₁H₁₅N₅O₂

SMILES

C1C(C1(CO)CO)CN2C=NC3=C(N=CN=C32)N

InChI

InChI=1S/C11H15N5O2/c12-9-8-10(14-5-13-9)16(6-15-8)2-7-1-11(7,3-17)4-18/h5-7,17-18H,1-4H2,(H2,12,13,14)

InChIKey

MRLRFSHVHCTMRT-UHFFFAOYSA-N

Compound name

[2-[(6-aminopurin-9-yl)methyl]-1-(hydroxymethyl)cyclopropyl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 249.12257 Da
Monoisotopic Mass: -1.0
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]+	250.12985	163.6
[M+Na]+	272.11179	176.2
[M-H]-	248.11529	164.8
[M+NH4]+	267.15639	174.2
[M+K]+	288.08573	169.4
[M+H-H2O]+	232.11983	156.1
[M+HCOO]-	294.12077	182.2
[M+CH3COO]-	308.13642	174.2
[M+Na-2H]-	270.09724	169.1
[M]+	249.12202	167.3
[M]-	249.12312	167.3

Literature stripe

literature stripe

Patent stripe

patents stripe