CID 4420201

8-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1h-pyrazol-4-yl)-1,3-dimethyl-7-(3-nitrophenyl)-1h-imidazo[2,1-f]purine-2,4(3h,8h)-dione

Structural Information

Molecular Formula
C26H22N8O5
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N3C(=CN4C3=NC5=C4C(=O)N(C(=O)N5C)C)C6=CC(=CC=C6)[N+](=O)[O-]
InChI
InChI=1S/C26H22N8O5/c1-15-20(24(36)33(30(15)4)17-10-6-5-7-11-17)32-19(16-9-8-12-18(13-16)34(38)39)14-31-21-22(27-25(31)32)28(2)26(37)29(3)23(21)35/h5-14H,1-4H3
InChIKey
CTIWNVWWVIWTIS-UHFFFAOYSA-N
Compound name
6-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

526.1713 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.17858 227.9
[M+Na]+ 549.16052 240.4
[M-H]- 525.16402 239.5
[M+NH4]+ 544.20512 230.9
[M+K]+ 565.13446 228.8
[M+H-H2O]+ 509.16856 220.9
[M+HCOO]- 571.16950 245.7
[M+CH3COO]- 585.18515 243.4
[M+Na-2H]- 547.14597 226.8
[M]+ 526.17075 235.4
[M]- 526.17185 235.4
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.