CID 15955031

Schembl6265688

Structural Information

Molecular Formula
C22H22N6O
SMILES
CC1=CC(=C(C=C1)N2C3=NC=NC(=C3C=N2)NC(=O)NC4=CC(=C(C=C4)C)C)C
InChI
InChI=1S/C22H22N6O/c1-13-5-8-19(16(4)9-13)28-21-18(11-25-28)20(23-12-24-21)27-22(29)26-17-7-6-14(2)15(3)10-17/h5-12H,1-4H3,(H2,23,24,26,27,29)
InChIKey
IBMCNQLCPMFMAP-UHFFFAOYSA-N
Compound name
1-(3,4-dimethylphenyl)-3-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

386.18552 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.192796 196.9
[M+Na]+ 409.174738 207.2
[M-H]- 385.178244 204.2
[M+NH4]+ 404.219343 205.7
[M+K]+ 425.148678 199.6
[M+H-H2O]+ 369.182780 185.2
[M+HCOO]- 431.183721 217.6
[M+CH3COO]- 445.199371 206.5
[M+Na-2H]- 407.160186 200.1
[M]+ 386.18497142 200.1
[M]- 386.18606858 200.1
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

patents stripe