CID 135491522

Chembl198017

Structural Information

Molecular Formula
C23H25N3O3
SMILES
COC1=CC(=C(C=C1)OC)C2=NC(=NC(=C2)C3=CC=C(C=C3)O)N4CCCCC4
InChI
InChI=1S/C23H25N3O3/c1-28-18-10-11-22(29-2)19(14-18)21-15-20(16-6-8-17(27)9-7-16)24-23(25-21)26-12-4-3-5-13-26/h6-11,14-15,27H,3-5,12-13H2,1-2H3
InChIKey
VPIMDKWAVNNGKQ-UHFFFAOYSA-N
Compound name
4-[6-(2,5-dimethoxyphenyl)-2-piperidin-1-ylpyrimidin-4-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

391.1896 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.19688 197.8
[M+Na]+ 414.17882 203.4
[M-H]- 390.18232 204.5
[M+NH4]+ 409.22342 203.3
[M+K]+ 430.15276 197.1
[M+H-H2O]+ 374.18686 184.4
[M+HCOO]- 436.18780 211.8
[M+CH3COO]- 450.20345 205.2
[M+Na-2H]- 412.16427 198.7
[M]+ 391.18905 195.7
[M]- 391.19015 195.7
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.