CID 135491517

Chembl380767

Structural Information

Molecular Formula
C22H23N3O3
SMILES
COC1=C(C=C(C=C1)C2=NC(=NC(=C2)C3=CC=C(C=C3)O)N4CCCC4)OC
InChI
InChI=1S/C22H23N3O3/c1-27-20-10-7-16(13-21(20)28-2)19-14-18(15-5-8-17(26)9-6-15)23-22(24-19)25-11-3-4-12-25/h5-10,13-14,26H,3-4,11-12H2,1-2H3
InChIKey
WOBIYGLPXLXUBD-UHFFFAOYSA-N
Compound name
4-[6-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

377.17395 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.18123 191.3
[M+Na]+ 400.16317 198.3
[M-H]- 376.16667 199.1
[M+NH4]+ 395.20777 199.6
[M+K]+ 416.13711 192.3
[M+H-H2O]+ 360.17121 179.3
[M+HCOO]- 422.17215 208.2
[M+CH3COO]- 436.18780 200.2
[M+Na-2H]- 398.14862 190.8
[M]+ 377.17340 191.4
[M]- 377.17450 191.4
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.