CID 44587949

Chembl456317

Structural Information

Molecular Formula
C23H22N4O3
SMILES
C1CN(CCC1C2=NC(=NC(=C2)C3=CC=CC=C3)N)C(=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C23H22N4O3/c24-23-25-18(15-4-2-1-3-5-15)13-19(26-23)16-8-10-27(11-9-16)22(28)17-6-7-20-21(12-17)30-14-29-20/h1-7,12-13,16H,8-11,14H2,(H2,24,25,26)
InChIKey
UENSAORBCOCFDN-UHFFFAOYSA-N
Compound name
[4-(2-amino-6-phenylpyrimidin-4-yl)piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.1692 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.17648 196.9
[M+Na]+ 425.15842 202.0
[M-H]- 401.16192 206.6
[M+NH4]+ 420.20302 201.8
[M+K]+ 441.13236 197.9
[M+H-H2O]+ 385.16646 184.6
[M+HCOO]- 447.16740 209.5
[M+CH3COO]- 461.18305 204.5
[M+Na-2H]- 423.14387 196.9
[M]+ 402.16865 193.0
[M]- 402.16975 193.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.