CID 3074872

Pyrimido(2,1-f)purine-2,4,8(1h,3h,9h)-trione, 1,3-dimethyl-9-(3-(4-phenyl-1-piperazinyl)propyl)-

Structural Information

Molecular Formula
C23H27N7O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N3C=CC(=O)N(C3=N2)CCCN4CCN(CC4)C5=CC=CC=C5
InChI
InChI=1S/C23H27N7O3/c1-25-20-19(21(32)26(2)23(25)33)30-12-9-18(31)29(22(30)24-20)11-6-10-27-13-15-28(16-14-27)17-7-4-3-5-8-17/h3-5,7-9,12H,6,10-11,13-16H2,1-2H3
InChIKey
KKAHSDTTXJNVBL-UHFFFAOYSA-N
Compound name
1,3-dimethyl-9-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]pyrimidine-2,4,8-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

449.21753 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.22481 217.3
[M+Na]+ 472.20675 228.4
[M-H]- 448.21025 220.5
[M+NH4]+ 467.25135 220.1
[M+K]+ 488.18069 218.9
[M+H-H2O]+ 432.21479 203.0
[M+HCOO]- 494.21573 227.4
[M+CH3COO]- 508.23138 223.6
[M+Na-2H]- 470.19220 216.3
[M]+ 449.21698 219.9
[M]- 449.21808 219.9
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.