CID 11771279

Chembl363419

Structural Information

Molecular Formula

C₁₇H₁₉N₅O

SMILES

C1CCC(CC1)NC2=NC(=NC3=C2NC=N3)OC4=CC=CC=C4

InChI

InChI=1S/C17H19N5O/c1-3-7-12(8-4-1)20-16-14-15(19-11-18-14)21-17(22-16)23-13-9-5-2-6-10-13/h2,5-6,9-12H,1,3-4,7-8H2,(H2,18,19,20,21,22)

InChIKey

OGCQBCHLFMBCCE-UHFFFAOYSA-N

Compound name

N-cyclohexyl-2-phenoxy-7H-purin-6-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 130
Patents: 309.15897 Da
Monoisotopic Mass: 4.1
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]+	310.16625	169.2
[M+Na]+	332.14819	175.4
[M-H]-	308.15169	172.8
[M+NH4]+	327.19279	179.3
[M+K]+	348.12213	168.7
[M+H-H2O]+	292.15623	157.4
[M+HCOO]-	354.15717	185.8
[M+CH3COO]-	368.17282	178.1
[M+Na-2H]-	330.13364	175.1
[M]+	309.15842	165.1
[M]-	309.15952	165.1

Literature stripe

literature stripe

Patent stripe

patents stripe