CID 135491505

Chembl197885

Structural Information

Molecular Formula
C27H26N4O
SMILES
C1CN(CCN1CC2=CC=CC=C2)C3=NC(=CC(=N3)C4=CC=C(C=C4)O)C5=CC=CC=C5
InChI
InChI=1S/C27H26N4O/c32-24-13-11-23(12-14-24)26-19-25(22-9-5-2-6-10-22)28-27(29-26)31-17-15-30(16-18-31)20-21-7-3-1-4-8-21/h1-14,19,32H,15-18,20H2
InChIKey
NNYVVVRDJZRVBT-UHFFFAOYSA-N
Compound name
4-[2-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-4-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

422.21066 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.21794 207.5
[M+Na]+ 445.19988 211.7
[M-H]- 421.20338 214.6
[M+NH4]+ 440.24448 209.2
[M+K]+ 461.17382 201.9
[M+H-H2O]+ 405.20792 191.6
[M+HCOO]- 467.20886 219.1
[M+CH3COO]- 481.22451 212.7
[M+Na-2H]- 443.18533 209.1
[M]+ 422.21011 200.8
[M]- 422.21121 200.8
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.