CID 3061137

78721-06-9

Structural Information

Molecular Formula
C20H28N6O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCC3=CC=CC=C3)CC(CN(C)CCO)O
InChI
InChI=1S/C20H28N6O4/c1-23(9-10-27)12-15(28)13-26-16-17(24(2)20(30)25(3)18(16)29)22-19(26)21-11-14-7-5-4-6-8-14/h4-8,15,27-28H,9-13H2,1-3H3,(H,21,22)
InChIKey
UHUONJOPWDFRGY-UHFFFAOYSA-N
Compound name
8-(benzylamino)-7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.2172 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.22448 200.0
[M+Na]+ 439.20642 208.2
[M-H]- 415.20992 202.7
[M+NH4]+ 434.25102 206.9
[M+K]+ 455.18036 203.4
[M+H-H2O]+ 399.21446 189.5
[M+HCOO]- 461.21540 218.3
[M+CH3COO]- 475.23105 232.1
[M+Na-2H]- 437.19187 200.9
[M]+ 416.21665 206.2
[M]- 416.21775 206.2
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.