CID 3268043

1,3-dimethyl-7-(3-nitrophenyl)-8-(p-tolyl)-1h-imidazo[2,1-f]purine-2,4(3h,8h)-dione

Structural Information

Molecular Formula
C22H18N6O4
SMILES
CC1=CC=C(C=C1)N2C(=CN3C2=NC4=C3C(=O)N(C(=O)N4C)C)C5=CC(=CC=C5)[N+](=O)[O-]
InChI
InChI=1S/C22H18N6O4/c1-13-7-9-15(10-8-13)27-17(14-5-4-6-16(11-14)28(31)32)12-26-18-19(23-21(26)27)24(2)22(30)25(3)20(18)29/h4-12H,1-3H3
InChIKey
JYZDEIKXICMTOZ-UHFFFAOYSA-N
Compound name
2,4-dimethyl-6-(4-methylphenyl)-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.13895 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.14623 200.6
[M+Na]+ 453.12817 219.4
[M+NH4]+ 448.17277 205.8
[M+K]+ 469.10211 218.4
[M-H]- 429.13167 205.9
[M+Na-2H]- 451.11362 207.8
[M]+ 430.13840 204.8
[M]- 430.13950 204.8
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

No patent data available for this compound.