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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.15238 195.4
[M+Na]+ 409.13432 211.1
[M+NH4]+ 404.17892 196.8
[M+K]+ 425.10826 210.7
[M-H]- 385.13782 193.1
[M+Na-2H]- 407.11977 197.0
[M]+ 386.14455 196.6
[M]- 386.14565 196.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.