CID 3061139

78721-08-1

Structural Information

Molecular Formula
C25H30N6O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCC3=CC=CC=C3)CC(CN(C)CC4=CC=CC=C4)O
InChI
InChI=1S/C25H30N6O3/c1-28(15-19-12-8-5-9-13-19)16-20(32)17-31-21-22(29(2)25(34)30(3)23(21)33)27-24(31)26-14-18-10-6-4-7-11-18/h4-13,20,32H,14-17H2,1-3H3,(H,26,27)
InChIKey
BDLUNDQHWKWEBE-UHFFFAOYSA-N
Compound name
8-(benzylamino)-7-[3-[benzyl(methyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.23795 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.24523 213.5
[M+Na]+ 485.22717 221.2
[M-H]- 461.23067 220.2
[M+NH4]+ 480.27177 218.5
[M+K]+ 501.20111 214.8
[M+H-H2O]+ 445.23521 201.0
[M+HCOO]- 507.23615 232.4
[M+CH3COO]- 521.25180 242.5
[M+Na-2H]- 483.21262 214.5
[M]+ 462.23740 219.0
[M]- 462.23850 219.0
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.