CID 987894

7-isopentyl-3-methyl-8-((3-methylbenzyl)thio)-1h-purine-2,6(3h,7h)-dione

Structural Information

Molecular Formula

C₁₉H₂₄N₄O₂S

SMILES

CC1=CC(=CC=C1)CSC2=NC3=C(N2CCC(C)C)C(=O)NC(=O)N3C

InChI

InChI=1S/C19H24N4O2S/c1-12(2)8-9-23-15-16(22(4)18(25)21-17(15)24)20-19(23)26-11-14-7-5-6-13(3)10-14/h5-7,10,12H,8-9,11H2,1-4H3,(H,21,24,25)

InChIKey

HMJGUVKOIGAGQH-UHFFFAOYSA-N

Compound name

3-methyl-7-(3-methylbutyl)-8-[(3-methylphenyl)methylsulfanyl]purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 372.162 Da
Monoisotopic Mass: 3.7
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]+	373.169276	189.7
[M+Na]+	395.151218	201.9
[M-H]-	371.154724	192.5
[M+NH4]+	390.195823	200.4
[M+K]+	411.125158	194.1
[M+H-H2O]+	355.159260	181.2
[M+HCOO]-	417.160201	202.3
[M+CH3COO]-	431.175851	216.8
[M+Na-2H]-	393.136666	187.7
[M]+	372.16145142	197.2
[M]-	372.16254858	197.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.