CID 135415618

9-(4-hydroxybutyl)-n2-phenylguanine

Structural Information

Molecular Formula

C₁₅H₁₇N₅O₂

SMILES

C1=CC=C(C=C1)NC2=NC3=C(C(=O)N2)N=CN3CCCCO

InChI

InChI=1S/C15H17N5O2/c21-9-5-4-8-20-10-16-12-13(20)18-15(19-14(12)22)17-11-6-2-1-3-7-11/h1-3,6-7,10,21H,4-5,8-9H2,(H2,17,18,19,22)

InChIKey

JHBXNPBKSPYOFT-UHFFFAOYSA-N

Compound name

2-anilino-9-(4-hydroxybutyl)-1H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 60
Patents: 299.1382 Da
Monoisotopic Mass: 0.8
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]+	300.14548	167.7
[M+Na]+	322.12742	177.2
[M-H]-	298.13092	168.3
[M+NH4]+	317.17202	178.7
[M+K]+	338.10136	170.2
[M+H-H2O]+	282.13546	157.7
[M+HCOO]-	344.13640	186.9
[M+CH3COO]-	358.15205	177.7
[M+Na-2H]-	320.11287	174.1
[M]+	299.13765	169.0
[M]-	299.13875	169.0

Literature stripe

literature stripe

Patent stripe

patents stripe