CID 135491507

Chembl371281

Structural Information

Molecular Formula
C28H28N4O2
SMILES
COC1=CC=C(C=C1)C2=NC(=NC(=C2)C3=CC=C(C=C3)O)N4CCN(CC4)CC5=CC=CC=C5
InChI
InChI=1S/C28H28N4O2/c1-34-25-13-9-23(10-14-25)27-19-26(22-7-11-24(33)12-8-22)29-28(30-27)32-17-15-31(16-18-32)20-21-5-3-2-4-6-21/h2-14,19,33H,15-18,20H2,1H3
InChIKey
LJBGICYMBISKHE-UHFFFAOYSA-N
Compound name
4-[2-(4-benzylpiperazin-1-yl)-6-(4-methoxyphenyl)pyrimidin-4-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

452.22122 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.22850 215.6
[M+Na]+ 475.21044 220.0
[M-H]- 451.21394 223.0
[M+NH4]+ 470.25504 216.2
[M+K]+ 491.18438 210.9
[M+H-H2O]+ 435.21848 199.4
[M+HCOO]- 497.21942 226.9
[M+CH3COO]- 511.23507 220.5
[M+Na-2H]- 473.19589 216.0
[M]+ 452.22067 210.9
[M]- 452.22177 210.9
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.