PubChemLite - Schembl23537238 (C22H18BrF2N3O3)

Structural Information

Molecular Formula

SMILES

CN([C@@H]1COCC2=C1C3=CC(=C(C=C3C(=O)N2)F)F)C(=O)N4CC5=C(C4)C=C(C=C5)Br

InChI

InChI=1S/C22H18BrF2N3O3/c1-27(22(30)28-7-11-2-3-13(23)4-12(11)8-28)19-10-31-9-18-20(19)14-5-16(24)17(25)6-15(14)21(29)26-18/h2-6,19H,7-10H2,1H3,(H,26,29)/t19-/m1/s1

InChIKey

GZKDJFLRXDZBOI-LJQANCHMSA-N

Compound name

5-bromo-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1,3-dihydroisoindole-2-carboxamide

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]+	490.05724	212.3
[M+Na]+	512.03918	222.8
[M-H]-	488.04268	219.3
[M+NH4]+	507.08378	223.9
[M+K]+	528.01312	211.0
[M+H-H2O]+	472.04722	207.7
[M+HCOO]-	534.04816	221.2
[M+CH3COO]-	548.06381	221.2
[M+Na-2H]-	510.02463	211.6
[M]+	489.04941	228.1
[M]-	489.05051	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.05724

212.3

[M+Na]+

512.03918

222.8

[M-H]-

488.04268

219.3

[M+NH4]+

507.08378

223.9

[M+K]+

528.01312

211.0

[M+H-H2O]+

472.04722

207.7

[M+HCOO]-

534.04816

221.2

[M+CH3COO]-

548.06381

221.2

[M+Na-2H]-

510.02463

211.6

[M]+

489.04941

228.1

[M]-

489.05051

228.1

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

Schembl23537238

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe