CID 95038

1784-67-4

Structural Information

Molecular Formula

C₁₆H₁₈N₈O₄

SMILES

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CCC3=NC4=C(N3)C(=O)N(C(=O)N4C)C

InChI

InChI=1S/C16H18N8O4/c1-21-11-9(13(25)23(3)15(21)27)17-7(19-11)5-6-8-18-10-12(20-8)22(2)16(28)24(4)14(10)26/h5-6H2,1-4H3,(H,17,19)(H,18,20)

InChIKey

AZDQOGJHRRZXFQ-UHFFFAOYSA-N

Compound name

8-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-1,3-dimethyl-7H-purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 386.1451 Da
Monoisotopic Mass: -0.4
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]+	387.152376	198.6
[M+Na]+	409.134318	216.2
[M-H]-	385.137824	199.2
[M+NH4]+	404.178923	205.2
[M+K]+	425.108258	207.2
[M+H-H2O]+	369.142360	189.8
[M+HCOO]-	431.143301	212.8
[M+CH3COO]-	445.158951	208.1
[M+Na-2H]-	407.119766	197.4
[M]+	386.14455142	207.0
[M]-	386.14564858	207.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.