CID 1100148

331666-83-2

Structural Information

Molecular Formula
C24H26N6O3
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCN(CC3)C4=CC=C(C=C4)OC)CC5=CC=CC=C5
InChI
InChI=1S/C24H26N6O3/c1-27-21-20(22(31)26-24(27)32)30(16-17-6-4-3-5-7-17)23(25-21)29-14-12-28(13-15-29)18-8-10-19(33-2)11-9-18/h3-11H,12-16H2,1-2H3,(H,26,31,32)
InChIKey
OELKXGLGJOJRFG-UHFFFAOYSA-N
Compound name
7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

446.20663 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.213906 212.7
[M+Na]+ 469.195848 221.9
[M-H]- 445.199354 217.9
[M+NH4]+ 464.240453 214.9
[M+K]+ 485.169788 212.6
[M+H-H2O]+ 429.203890 198.4
[M+HCOO]- 491.204831 224.0
[M+CH3COO]- 505.220481 219.0
[M+Na-2H]- 467.181296 211.7
[M]+ 446.20608142 212.6
[M]- 446.20717858 212.6
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

patents stripe