CID 3123494

7-(2-methoxyethyl)-3-methyl-8-((2-oxo-2-phenylethyl)thio)-1h-purine-2,6(3h,7h)-dione

Structural Information

Molecular Formula

C₁₇H₁₈N₄O₄S

SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(=O)C3=CC=CC=C3)CCOC

InChI

InChI=1S/C17H18N4O4S/c1-20-14-13(15(23)19-16(20)24)21(8-9-25-2)17(18-14)26-10-12(22)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,19,23,24)

InChIKey

BPYGKKGHRLPVAA-UHFFFAOYSA-N

Compound name

7-(2-methoxyethyl)-3-methyl-8-phenacylsulfanylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 374.1049 Da
Monoisotopic Mass: 1.4
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]+	375.112176	185.9
[M+Na]+	397.094118	197.7
[M-H]-	373.097624	188.6
[M+NH4]+	392.138723	195.8
[M+K]+	413.068058	191.1
[M+H-H2O]+	357.102160	177.2
[M+HCOO]-	419.103101	199.7
[M+CH3COO]-	433.118751	213.3
[M+Na-2H]-	395.079566	186.0
[M]+	374.10435142	194.3
[M]-	374.10544858	194.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.