CID 13383650

Brn 5653067

Structural Information

Molecular Formula
C23H21N5O2
SMILES
CCC1=CC=C(C=C1)C2=CN3C4=C(N=C3N2C5=CC=CC=C5)N(C(=O)N(C4=O)C)C
InChI
InChI=1S/C23H21N5O2/c1-4-15-10-12-16(13-11-15)18-14-27-19-20(25(2)23(30)26(3)21(19)29)24-22(27)28(18)17-8-6-5-7-9-17/h5-14H,4H2,1-3H3
InChIKey
DBFBJAOYCKXCKL-UHFFFAOYSA-N
Compound name
7-(4-ethylphenyl)-2,4-dimethyl-6-phenylpurino[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

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.17681 200.6
[M+Na]+ 422.15875 215.8
[M-H]- 398.16225 208.9
[M+NH4]+ 417.20335 211.1
[M+K]+ 438.13269 207.0
[M+H-H2O]+ 382.16679 189.5
[M+HCOO]- 444.16773 220.2
[M+CH3COO]- 458.18338 211.6
[M+Na-2H]- 420.14420 200.7
[M]+ 399.16898 208.7
[M]- 399.17008 208.7
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.