CID 5278471

Chembl190242

Structural Information

Molecular Formula
C28H32ClN3O2
SMILES
CCCC(CCN1CCN(C1=O)C2=CC=NC=C2)CCOC3=CC=C(C=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C28H32ClN3O2/c1-2-3-22(14-18-31-19-20-32(28(31)33)26-12-16-30-17-13-26)15-21-34-27-10-6-24(7-11-27)23-4-8-25(29)9-5-23/h4-13,16-17,22H,2-3,14-15,18-21H2,1H3
InChIKey
QAFYISOWNOZOON-UHFFFAOYSA-N
Compound name
1-[3-[2-[4-(4-chlorophenyl)phenoxy]ethyl]hexyl]-3-pyridin-4-ylimidazolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

477.2183 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.22558 219.6
[M+Na]+ 500.20752 224.1
[M-H]- 476.21102 226.7
[M+NH4]+ 495.25212 224.8
[M+K]+ 516.18146 215.6
[M+H-H2O]+ 460.21556 205.9
[M+HCOO]- 522.21650 230.1
[M+CH3COO]- 536.23215 225.6
[M+Na-2H]- 498.19297 215.3
[M]+ 477.21775 222.4
[M]- 477.21885 222.4
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

patents stripe