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 204.4
[M+Na]+ 453.12817 217.1
[M-H]- 429.13167 213.4
[M+NH4]+ 448.17277 212.2
[M+K]+ 469.10211 205.7
[M+H-H2O]+ 413.13621 197.5
[M+HCOO]- 475.13715 224.7
[M+CH3COO]- 489.15280 225.5
[M+Na-2H]- 451.11362 208.1
[M]+ 430.13840 210.2
[M]- 430.13950 210.2
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.