CID 3327933

332905-04-1

Structural Information

Molecular Formula

C₂₂H₂₃N₅O₂

SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N(C)CC3=CC=CC=C3)CCC4=CC=CC=C4

InChI

InChI=1S/C22H23N5O2/c1-25(15-17-11-7-4-8-12-17)21-23-19-18(20(28)24-22(29)26(19)2)27(21)14-13-16-9-5-3-6-10-16/h3-12H,13-15H2,1-2H3,(H,24,28,29)

InChIKey

JINUIVSZGMJHPT-UHFFFAOYSA-N

Compound name

8-[benzyl(methyl)amino]-3-methyl-7-(2-phenylethyl)purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 389.18518 Da
Monoisotopic Mass: 3.2
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]+	390.192456	195.0
[M+Na]+	412.174398	205.0
[M-H]-	388.177904	201.7
[M+NH4]+	407.219003	203.3
[M+K]+	428.148338	197.4
[M+H-H2O]+	372.182440	182.9
[M+HCOO]-	434.183381	214.9
[M+CH3COO]-	448.199031	204.5
[M+Na-2H]-	410.159846	198.1
[M]+	389.18463142	199.0
[M]-	389.18572858	199.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.