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]+ 387.19280 196.9
[M+Na]+ 409.17474 207.2
[M-H]- 385.17824 204.2
[M+NH4]+ 404.21934 205.7
[M+K]+ 425.14868 199.6
[M+H-H2O]+ 369.18278 185.2
[M+HCOO]- 431.18372 217.6
[M+CH3COO]- 445.19937 206.5
[M+Na-2H]- 407.16019 200.1
[M]+ 386.18497 200.1
[M]- 386.18607 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