CID 135491513

Chembl381037

Structural Information

Molecular Formula
C28H28N4O3
SMILES
COC1=CC(=C(C=C1)OC)C2=NC(=NC(=C2)C3=CC=C(C=C3)O)N4CCN(CC4)C5=CC=CC=C5
InChI
InChI=1S/C28H28N4O3/c1-34-23-12-13-27(35-2)24(18-23)26-19-25(20-8-10-22(33)11-9-20)29-28(30-26)32-16-14-31(15-17-32)21-6-4-3-5-7-21/h3-13,18-19,33H,14-17H2,1-2H3
InChIKey
FBSKEMVZJMUVAS-UHFFFAOYSA-N
Compound name
4-[6-(2,5-dimethoxyphenyl)-2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

468.21616 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.22344 219.4
[M+Na]+ 491.20538 224.5
[M-H]- 467.20888 227.4
[M+NH4]+ 486.24998 219.6
[M+K]+ 507.17932 216.3
[M+H-H2O]+ 451.21342 203.2
[M+HCOO]- 513.21436 230.9
[M+CH3COO]- 527.23001 224.5
[M+Na-2H]- 489.19083 219.2
[M]+ 468.21561 216.5
[M]- 468.21671 216.5
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.