CID 981774

8-azepan-1-yl-3-methyl-7-phenethyl-3,7-dihydro-purine-2,6-dione

Structural Information

Molecular Formula

C₂₀H₂₅N₅O₂

SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CCC4=CC=CC=C4

InChI

InChI=1S/C20H25N5O2/c1-23-17-16(18(26)22-20(23)27)25(14-11-15-9-5-4-6-10-15)19(21-17)24-12-7-2-3-8-13-24/h4-6,9-10H,2-3,7-8,11-14H2,1H3,(H,22,26,27)

InChIKey

VCFVJUMODDBWFG-UHFFFAOYSA-N

Compound name

8-(azepan-1-yl)-3-methyl-7-(2-phenylethyl)purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 367.20084 Da
Monoisotopic Mass: 2.9
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]+	368.208116	191.8
[M+Na]+	390.190058	200.1
[M-H]-	366.193564	196.3
[M+NH4]+	385.234663	198.9
[M+K]+	406.163998	196.4
[M+H-H2O]+	350.198100	178.7
[M+HCOO]-	412.199041	205.1
[M+CH3COO]-	426.214691	199.6
[M+Na-2H]-	388.175506	192.0
[M]+	367.20029142	188.1
[M]-	367.20138858	188.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.