CID 1038425

31581-67-6

Structural Information

Molecular Formula
C22H19N5O2
SMILES
CC1=CC=C(C=C1)N2C(=CN3C2=NC4=C3C(=O)N(C(=O)N4C)C)C5=CC=CC=C5
InChI
InChI=1S/C22H19N5O2/c1-14-9-11-16(12-10-14)27-17(15-7-5-4-6-8-15)13-26-18-19(23-21(26)27)24(2)22(29)25(3)20(18)28/h4-13H,1-3H3
InChIKey
LXKSYDKTOOKBNJ-UHFFFAOYSA-N
Compound name
2,4-dimethyl-6-(4-methylphenyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

385.15387 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.16115 196.2
[M+Na]+ 408.14309 211.9
[M-H]- 384.14659 204.7
[M+NH4]+ 403.18769 207.3
[M+K]+ 424.11703 203.3
[M+H-H2O]+ 368.15113 185.3
[M+HCOO]- 430.15207 216.2
[M+CH3COO]- 444.16772 207.6
[M+Na-2H]- 406.12854 196.9
[M]+ 385.15332 204.1
[M]- 385.15442 204.1
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.