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]+ 449.22958 208.9
[M+Na]+ 471.21152 217.0
[M-H]- 447.21502 214.4
[M+NH4]+ 466.25612 213.9
[M+K]+ 487.18546 209.5
[M+H-H2O]+ 431.21956 196.7
[M+HCOO]- 493.22050 227.7
[M+CH3COO]- 507.23615 216.5
[M+Na-2H]- 469.19697 211.1
[M]+ 448.22175 213.0
[M]- 448.22285 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.