CID 5216665

8-(benzyl(methyl)amino)-7-isopentyl-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula

C₂₀H₂₇N₅O₂

SMILES

CC(C)CCN1C2=C(N=C1N(C)CC3=CC=CC=C3)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C20H27N5O2/c1-14(2)11-12-25-16-17(23(4)20(27)24(5)18(16)26)21-19(25)22(3)13-15-9-7-6-8-10-15/h6-10,14H,11-13H2,1-5H3

InChIKey

IYYZDDJAOADNLC-UHFFFAOYSA-N

Compound name

8-[benzyl(methyl)amino]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 369.21646 Da
Monoisotopic Mass: 3.1
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]+	370.223736	191.5
[M+Na]+	392.205678	202.3
[M-H]-	368.209184	196.7
[M+NH4]+	387.250283	202.4
[M+K]+	408.179618	197.2
[M+H-H2O]+	352.213720	180.9
[M+HCOO]-	414.214661	211.4
[M+CH3COO]-	428.230311	226.8
[M+Na-2H]-	390.191126	191.9
[M]+	369.21591142	199.3
[M]-	369.21700858	199.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.