CID 44588468

Chembl458097

Structural Information

Molecular Formula
C25H25N3O4
SMILES
COC1=CC=C(C=C1)CC2=CC(=NC=N2)C3CCN(CC3)C(=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C25H25N3O4/c1-30-21-5-2-17(3-6-21)12-20-14-22(27-15-26-20)18-8-10-28(11-9-18)25(29)19-4-7-23-24(13-19)32-16-31-23/h2-7,13-15,18H,8-12,16H2,1H3
InChIKey
OFZUZQLEYVTVTC-UHFFFAOYSA-N
Compound name
1,3-benzodioxol-5-yl-[4-[6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

431.1845 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.19178 204.7
[M+Na]+ 454.17372 209.4
[M-H]- 430.17722 214.5
[M+NH4]+ 449.21832 208.8
[M+K]+ 470.14766 206.0
[M+H-H2O]+ 414.18176 191.9
[M+HCOO]- 476.18270 216.2
[M+CH3COO]- 490.19835 211.9
[M+Na-2H]- 452.15917 203.7
[M]+ 431.18395 204.0
[M]- 431.18505 204.0
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.