CID 5302134

Brn 5653063

Structural Information

Molecular Formula
C23H21N5O2
SMILES
CC1=CC=C(C=C1)C2=CN3C4=C(N=C3N2C5=CC=C(C=C5)C)N(C(=O)N(C4=O)C)C
InChI
InChI=1S/C23H21N5O2/c1-14-5-9-16(10-6-14)18-13-27-19-20(25(3)23(30)26(4)21(19)29)24-22(27)28(18)17-11-7-15(2)8-12-17/h5-13H,1-4H3
InChIKey
AGGOHDPKTBLZPA-UHFFFAOYSA-N
Compound name
2,4-dimethyl-6,7-bis(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.16953 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.17681 201.6
[M+Na]+ 422.15875 217.6
[M-H]- 398.16225 210.3
[M+NH4]+ 417.20335 212.4
[M+K]+ 438.13269 208.8
[M+H-H2O]+ 382.16679 190.7
[M+HCOO]- 444.16773 221.2
[M+CH3COO]- 458.18338 212.8
[M+Na-2H]- 420.14420 200.9
[M]+ 399.16898 210.1
[M]- 399.17008 210.1
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.