CID 2987754

577766-25-7

Structural Information

Molecular Formula
C22H30N6O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN3CCN(CC3)CC4=CC=CC=C4)CCOC
InChI
InChI=1S/C22H30N6O3/c1-24-20-19(21(29)25(2)22(24)30)28(13-14-31-3)18(23-20)16-27-11-9-26(10-12-27)15-17-7-5-4-6-8-17/h4-8H,9-16H2,1-3H3
InChIKey
AUEUQXGWWWMPRH-UHFFFAOYSA-N
Compound name
8-[(4-benzylpiperazin-1-yl)methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.23795 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.24523 209.3
[M+Na]+ 449.22717 218.9
[M-H]- 425.23067 212.6
[M+NH4]+ 444.27177 213.9
[M+K]+ 465.20111 211.3
[M+H-H2O]+ 409.23521 196.0
[M+HCOO]- 471.23615 221.9
[M+CH3COO]- 485.25180 216.5
[M+Na-2H]- 447.21262 207.6
[M]+ 426.23740 213.1
[M]- 426.23850 213.1
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.