CID 988287

493016-16-3

Structural Information

Molecular Formula
C20H22N6O2
SMILES
CC1=CC(=NN1C2=NC3=C(N2CCC4=CC=CC=C4)C(=O)N(C(=O)N3C)C)C
InChI
InChI=1S/C20H22N6O2/c1-13-12-14(2)26(22-13)19-21-17-16(18(27)24(4)20(28)23(17)3)25(19)11-10-15-8-6-5-7-9-15/h5-9,12H,10-11H2,1-4H3
InChIKey
NZEJVCFKXVKWJN-UHFFFAOYSA-N
Compound name
8-(3,5-dimethylpyrazol-1-yl)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.18042 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.18770 192.7
[M+Na]+ 401.16964 209.6
[M+NH4]+ 396.21424 197.4
[M+K]+ 417.14358 206.3
[M-H]- 377.17314 195.2
[M+Na-2H]- 399.15509 199.3
[M]+ 378.17987 195.8
[M]- 378.18097 195.8
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.