CID 3056912

8,8'-ethylmethyleneditheophylline

Structural Information

Molecular Formula
C17H20N8O4
SMILES
CCC(C1=NC2=C(N1)C(=O)N(C(=O)N2C)C)C3=NC4=C(N3)C(=O)N(C(=O)N4C)C
InChI
InChI=1S/C17H20N8O4/c1-6-7(10-18-8-12(20-10)22(2)16(28)24(4)14(8)26)11-19-9-13(21-11)23(3)17(29)25(5)15(9)27/h7H,6H2,1-5H3,(H,18,20)(H,19,21)
InChIKey
GQNCSFVBQPCHQA-UHFFFAOYSA-N
Compound name
8-[1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.16074 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.16802 201.7
[M+Na]+ 423.14996 218.4
[M-H]- 399.15346 202.3
[M+NH4]+ 418.19456 207.6
[M+K]+ 439.12390 209.8
[M+H-H2O]+ 383.15800 193.0
[M+HCOO]- 445.15894 214.6
[M+CH3COO]- 459.17459 210.7
[M+Na-2H]- 421.13541 199.2
[M]+ 400.16019 209.9
[M]- 400.16129 209.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.