PubChemLite - Ly3154885 (C23H23Cl2N3O2)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	444.12401	206.7
[M+Na]+	466.10595	216.3
[M-H]-	442.10945	211.5
[M+NH4]+	461.15055	215.7
[M+K]+	482.07989	207.5
[M+H-H2O]+	426.11399	196.4
[M+HCOO]-	488.11493	210.9
[M+CH3COO]-	502.13058	214.3
[M+Na-2H]-	464.09140	202.4
[M]+	443.11618	210.1
[M]-	443.11728	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.12401

206.7

[M+Na]+

466.10595

216.3

[M-H]-

442.10945

211.5

[M+NH4]+

461.15055

215.7

[M+K]+

482.07989

207.5

[M+H-H2O]+

426.11399

196.4

[M+HCOO]-

488.11493

210.9

[M+CH3COO]-

502.13058

214.3

[M+Na-2H]-

464.09140

202.4

[M]+

443.11618

210.1

[M]-

443.11728

210.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ly3154885

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe