CID 44588032

Chembl455949

Structural Information

Molecular Formula
C24H24N4O3
SMILES
C1CN(CCC1C2=NC(=NC(=C2)CC3=CC=CC=C3)N)C(=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C24H24N4O3/c25-24-26-19(12-16-4-2-1-3-5-16)14-20(27-24)17-8-10-28(11-9-17)23(29)18-6-7-21-22(13-18)31-15-30-21/h1-7,13-14,17H,8-12,15H2,(H2,25,26,27)
InChIKey
WYRDQZGPSXKLBL-UHFFFAOYSA-N
Compound name
[4-(2-amino-6-benzylpyrimidin-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

416.18484 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.19212 201.2
[M+Na]+ 439.17406 205.8
[M-H]- 415.17756 210.7
[M+NH4]+ 434.21866 205.5
[M+K]+ 455.14800 201.5
[M+H-H2O]+ 399.18210 188.6
[M+HCOO]- 461.18304 213.4
[M+CH3COO]- 475.19869 208.3
[M+Na-2H]- 437.15951 200.7
[M]+ 416.18429 197.5
[M]- 416.18539 197.5
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.