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]+ 447.21391 212.7
[M+Na]+ 469.19585 221.9
[M-H]- 445.19935 217.9
[M+NH4]+ 464.24045 214.9
[M+K]+ 485.16979 212.6
[M+H-H2O]+ 429.20389 198.4
[M+HCOO]- 491.20483 224.0
[M+CH3COO]- 505.22048 219.0
[M+Na-2H]- 467.18130 211.7
[M]+ 446.20608 212.6
[M]- 446.20718 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