CID 135538748

140440-46-6

Structural Information

Molecular Formula

C₁₂H₁₅N₅O₃

SMILES

C1=C[C@@H]([C@H]([C@@H]1CO)CO)N2C=NC3=C2N=C(NC3=O)N

InChI

InChI=1S/C12H15N5O3/c13-12-15-10-9(11(20)16-12)14-5-17(10)8-2-1-6(3-18)7(8)4-19/h1-2,5-8,18-19H,3-4H2,(H3,13,15,16,20)/t6-,7-,8-/m0/s1

InChIKey

MQVGMNRAORLGHR-FXQIFTODSA-N

Compound name

2-amino-9-[(1S,4R,5S)-4,5-bis(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 277.1175 Da
Monoisotopic Mass: -1.4
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]+	278.124776	161.0
[M+Na]+	300.106718	171.7
[M-H]-	276.110224	161.3
[M+NH4]+	295.151323	174.4
[M+K]+	316.080658	166.0
[M+H-H2O]+	260.114760	153.1
[M+HCOO]-	322.115701	178.8
[M+CH3COO]-	336.131351	171.7
[M+Na-2H]-	298.092166	162.3
[M]+	277.11695142	160.5
[M]-	277.11804858	160.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.