CID 3153002

8-[(2-methoxyethyl)sulfanyl]-1,3-dimethyl-7-(3-phenylpropyl)-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula

C₁₉H₂₄N₄O₃S

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCCOC)CCCC3=CC=CC=C3

InChI

InChI=1S/C19H24N4O3S/c1-21-16-15(17(24)22(2)19(21)25)23(18(20-16)27-13-12-26-3)11-7-10-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3

InChIKey

IRVWGLLELOCADL-UHFFFAOYSA-N

Compound name

8-(2-methoxyethylsulfanyl)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 388.15692 Da
Monoisotopic Mass: 2.5
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]+	389.164196	193.0
[M+Na]+	411.146138	205.6
[M-H]-	387.149644	196.9
[M+NH4]+	406.190743	203.6
[M+K]+	427.120078	198.8
[M+H-H2O]+	371.154180	183.7
[M+HCOO]-	433.155121	208.2
[M+CH3COO]-	447.170771	220.3
[M+Na-2H]-	409.131586	192.3
[M]+	388.15637142	204.0
[M]-	388.15746858	204.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.