CID 135538660

C-ddg

Structural Information

Molecular Formula

C₁₁H₁₅N₅O₂

SMILES

C1C[C@@H](C[C@@H]1CO)N2C=NC3=C2N=C(NC3=O)N

InChI

InChI=1S/C11H15N5O2/c12-11-14-9-8(10(18)15-11)13-5-16(9)7-2-1-6(3-7)4-17/h5-7,17H,1-4H2,(H3,12,14,15,18)/t6-,7+/m1/s1

InChIKey

PMPFSQREEWMOPZ-RQJHMYQMSA-N

Compound name

2-amino-9-[(1S,3R)-3-(hydroxymethyl)cyclopentyl]-1H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 3
Patents: 249.12257 Da
Monoisotopic Mass: -0.5
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	154.5
[M+Na]+	272.11179	164.5
[M-H]-	248.11529	155.4
[M+NH4]+	267.15639	169.4
[M+K]+	288.08573	159.3
[M+H-H2O]+	232.11983	146.2
[M+HCOO]-	294.12077	172.5
[M+CH3COO]-	308.13642	165.5
[M+Na-2H]-	270.09724	156.3
[M]+	249.12202	152.2
[M]-	249.12312	152.2

Literature stripe

literature stripe

Patent stripe

patents stripe