CID 135491511

Chembl372387

Structural Information

Molecular Formula
C27H26N4O2
SMILES
COC1=CC=C(C=C1)C2=NC(=NC(=C2)C3=CC=C(C=C3)O)N4CCN(CC4)C5=CC=CC=C5
InChI
InChI=1S/C27H26N4O2/c1-33-24-13-9-21(10-14-24)26-19-25(20-7-11-23(32)12-8-20)28-27(29-26)31-17-15-30(16-18-31)22-5-3-2-4-6-22/h2-14,19,32H,15-18H2,1H3
InChIKey
LDGZEIBJIZNQKD-UHFFFAOYSA-N
Compound name
4-[6-(4-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

438.20557 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.21285 211.6
[M+Na]+ 461.19479 216.5
[M-H]- 437.19829 219.2
[M+NH4]+ 456.23939 212.8
[M+K]+ 477.16873 207.5
[M+H-H2O]+ 421.20283 195.6
[M+HCOO]- 483.20377 223.3
[M+CH3COO]- 497.21942 217.0
[M+Na-2H]- 459.18024 212.5
[M]+ 438.20502 206.6
[M]- 438.20612 206.6
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.