CID 135407328

Schembl4898597

Structural Information

Molecular Formula

C₁₂H₁₅N₅O₃

SMILES

C1[C@H](C=C[C@H]([C@@H]1O)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)7-2-1-6(4-18)8(19)3-7/h1-2,5-8,18-19H,3-4H2,(H3,13,15,16,20)/t6-,7-,8+/m0/s1

InChIKey

ZCDHANGQWNPRKP-BIIVOSGPSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 4
Patents: 277.1175 Da
Monoisotopic Mass: -0.6
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	162.8
[M+Na]+	300.106718	172.9
[M-H]-	276.110224	162.2
[M+NH4]+	295.151323	174.1
[M+K]+	316.080658	166.6
[M+H-H2O]+	260.114760	154.2
[M+HCOO]-	322.115701	178.2
[M+CH3COO]-	336.131351	172.6
[M+Na-2H]-	298.092166	165.8
[M]+	277.11695142	160.0
[M]-	277.11804858	160.0

Literature stripe

literature stripe

Patent stripe

patents stripe