CID 135461053

Chembl197691

Structural Information

Molecular Formula
C23H26N4O3
SMILES
CN1CCN(CC1)C2=NC(=CC(=N2)C3=CC(=C(C=C3)OC)OC)C4=CC=C(C=C4)O
InChI
InChI=1S/C23H26N4O3/c1-26-10-12-27(13-11-26)23-24-19(16-4-7-18(28)8-5-16)15-20(25-23)17-6-9-21(29-2)22(14-17)30-3/h4-9,14-15,28H,10-13H2,1-3H3
InChIKey
NQRJIDFQBGJEFM-UHFFFAOYSA-N
Compound name
4-[6-(3,4-dimethoxyphenyl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

406.2005 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.20778 203.7
[M+Na]+ 429.18972 210.1
[M-H]- 405.19322 209.3
[M+NH4]+ 424.23432 207.4
[M+K]+ 445.16366 203.4
[M+H-H2O]+ 389.19776 189.6
[M+HCOO]- 451.19870 216.2
[M+CH3COO]- 465.21435 210.5
[M+Na-2H]- 427.17517 203.7
[M]+ 406.19995 202.4
[M]- 406.20105 202.4
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.