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 198.6
[M+Na]+ 409.13432 216.2
[M-H]- 385.13782 199.2
[M+NH4]+ 404.17892 205.2
[M+K]+ 425.10826 207.2
[M+H-H2O]+ 369.14236 189.8
[M+HCOO]- 431.14330 212.8
[M+CH3COO]- 445.15895 208.1
[M+Na-2H]- 407.11977 197.4
[M]+ 386.14455 207.0
[M]- 386.14565 207.0
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.