CID 646648

Smr000014444

Structural Information

Molecular Formula
C22H30N6O2
SMILES
CN1CCN(CC1)CC2=NC3=C(N2CCCC4=CC=CC=C4)C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C22H30N6O2/c1-24-12-14-27(15-13-24)16-18-23-20-19(21(29)26(3)22(30)25(20)2)28(18)11-7-10-17-8-5-4-6-9-17/h4-6,8-9H,7,10-16H2,1-3H3
InChIKey
VTKABFDTNQRXDU-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-7-(3-phenylpropyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

410.243 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.25028 207.2
[M+Na]+ 433.23222 217.1
[M-H]- 409.23572 210.3
[M+NH4]+ 428.27682 212.5
[M+K]+ 449.20616 208.7
[M+H-H2O]+ 393.24026 193.9
[M+HCOO]- 455.24120 219.6
[M+CH3COO]- 469.25685 214.5
[M+Na-2H]- 431.21767 205.2
[M]+ 410.24245 209.7
[M]- 410.24355 209.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.