CID 135491509

Chembl198506

Structural Information

Molecular Formula
C29H30N4O3
SMILES
COC1=CC(=C(C=C1)OC)C2=NC(=NC(=C2)C3=CC=C(C=C3)O)N4CCN(CC4)CC5=CC=CC=C5
InChI
InChI=1S/C29H30N4O3/c1-35-24-12-13-28(36-2)25(18-24)27-19-26(22-8-10-23(34)11-9-22)30-29(31-27)33-16-14-32(15-17-33)20-21-6-4-3-5-7-21/h3-13,18-19,34H,14-17,20H2,1-2H3
InChIKey
PGASCZDSKXBCMJ-UHFFFAOYSA-N
Compound name
4-[2-(4-benzylpiperazin-1-yl)-6-(2,5-dimethoxyphenyl)pyrimidin-4-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

482.23178 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.23906 223.4
[M+Na]+ 505.22100 227.9
[M-H]- 481.22450 231.1
[M+NH4]+ 500.26560 222.9
[M+K]+ 521.19494 219.6
[M+H-H2O]+ 465.22904 207.0
[M+HCOO]- 527.22998 234.5
[M+CH3COO]- 541.24563 228.1
[M+Na-2H]- 503.20645 222.6
[M]+ 482.23123 220.8
[M]- 482.23233 220.8
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.