CID 146192952

Ly3154885

Structural Information

Molecular Formula
C23H23Cl2N3O2
SMILES
C[C@H]1C2=CC=CC(=C2C[C@@H](N1C(=O)CC3=C(C=CC=C3Cl)Cl)CO)C4=CN(N=C4)C
InChI
InChI=1S/C23H23Cl2N3O2/c1-14-17-5-3-6-18(15-11-26-27(2)12-15)19(17)9-16(13-29)28(14)23(30)10-20-21(24)7-4-8-22(20)25/h3-8,11-12,14,16,29H,9-10,13H2,1-2H3/t14-,16+/m0/s1
InChIKey
MJDOWJUPBHLXIH-GOEBONIOSA-N
Compound name
2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

30
Patents

443.11673 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.12401 205.9
[M+Na]+ 466.10595 222.5
[M+NH4]+ 461.15055 213.0
[M+K]+ 482.07989 214.8
[M-H]- 442.10945 210.4
[M+Na-2H]- 464.09140 211.9
[M]+ 443.11618 210.2
[M]- 443.11728 210.2
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