CID 3061141

78721-09-2

Structural Information

Molecular Formula
C24H28N6O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCC3=CC=CC=C3)CC(CNCC4=CC=CC=C4)O
InChI
InChI=1S/C24H28N6O3/c1-28-21-20(22(32)29(2)24(28)33)30(23(27-21)26-14-18-11-7-4-8-12-18)16-19(31)15-25-13-17-9-5-3-6-10-17/h3-12,19,25,31H,13-16H2,1-2H3,(H,26,27)
InChIKey
IEWMFLLGZYPYJP-UHFFFAOYSA-N
Compound name
8-(benzylamino)-7-[3-(benzylamino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.2223 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.229576 208.9
[M+Na]+ 471.211518 217.0
[M-H]- 447.215024 214.4
[M+NH4]+ 466.256123 213.9
[M+K]+ 487.185458 209.5
[M+H-H2O]+ 431.219560 196.7
[M+HCOO]- 493.220501 227.7
[M+CH3COO]- 507.236151 216.5
[M+Na-2H]- 469.196966 211.1
[M]+ 448.22175142 213.0
[M]- 448.22284858 213.0
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.