CID 3040797

52943-60-9

Structural Information

Molecular Formula
C20H27N5O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN(C)CCC3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C20H27N5O4/c1-22(9-8-14-6-7-15(28-4)16(12-14)29-5)10-11-25-13-21-18-17(25)19(26)24(3)20(27)23(18)2/h6-7,12-13H,8-11H2,1-5H3
InChIKey
GWYPFVFHHMHLAW-UHFFFAOYSA-N
Compound name
7-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.2063 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.21358 197.5
[M+Na]+ 424.19552 208.8
[M-H]- 400.19902 202.9
[M+NH4]+ 419.24012 207.0
[M+K]+ 440.16946 204.6
[M+H-H2O]+ 384.20356 186.6
[M+HCOO]- 446.20450 218.6
[M+CH3COO]- 460.22015 231.5
[M+Na-2H]- 422.18097 198.4
[M]+ 401.20575 208.8
[M]- 401.20685 208.8
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.