PubChemLite - 1638667-81-8 (C22H25Cl2NO3)

Structural Information

Molecular Formula

SMILES

C[C@H]1C2=C(C[C@@H](N1C(=O)CC3=C(C=CC=C3Cl)Cl)CO)C(=CC=C2)C(C)(C)O

InChI

InChI=1S/C22H25Cl2NO3/c1-13-15-6-4-7-18(22(2,3)28)16(15)10-14(12-26)25(13)21(27)11-17-19(23)8-5-9-20(17)24/h4-9,13-14,26,28H,10-12H2,1-3H3/t13-,14+/m0/s1

InChIKey

CWRORBWPLQQFMX-UONOGXRCSA-N

Compound name

2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-1-methyl-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]+	422.12843	197.9
[M+Na]+	444.11037	206.2
[M-H]-	420.11387	200.9
[M+NH4]+	439.15497	208.6
[M+K]+	460.08431	198.7
[M+H-H2O]+	404.11841	191.5
[M+HCOO]-	466.11935	200.8
[M+CH3COO]-	480.13500	223.0
[M+Na-2H]-	442.09582	196.8
[M]+	421.12060	201.1
[M]-	421.12170	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.12843

197.9

[M+Na]+

444.11037

206.2

[M-H]-

420.11387

200.9

[M+NH4]+

439.15497

208.6

[M+K]+

460.08431

198.7

[M+H-H2O]+

404.11841

191.5

[M+HCOO]-

466.11935

200.8

[M+CH3COO]-

480.13500

223.0

[M+Na-2H]-

442.09582

196.8

[M]+

421.12060

201.1

[M]-

421.12170

201.1

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

1638667-81-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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