CID 3076103

130187-60-9

Structural Information

Molecular Formula
C20H28N6O2
SMILES
CCCCNCCNC1=NC2=C(N1CC3=CC=CC=C3)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C20H28N6O2/c1-4-5-11-21-12-13-22-19-23-17-16(18(27)25(3)20(28)24(17)2)26(19)14-15-9-7-6-8-10-15/h6-10,21H,4-5,11-14H2,1-3H3,(H,22,23)
InChIKey
BSXUQBIHIWWMPL-UHFFFAOYSA-N
Compound name
7-benzyl-8-[2-(butylamino)ethylamino]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.2274 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.23468 195.4
[M+Na]+ 407.21662 205.5
[M-H]- 383.22012 199.0
[M+NH4]+ 402.26122 204.8
[M+K]+ 423.19056 198.5
[M+H-H2O]+ 367.22466 184.3
[M+HCOO]- 429.22560 216.9
[M+CH3COO]- 443.24125 227.9
[M+Na-2H]- 405.20207 198.3
[M]+ 384.22685 201.8
[M]- 384.22795 201.8
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.