PubChemLite - Schembl23537009 (C23H23ClFN3O3)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C1COCC2=C1C3=CC=CC=C3C(=O)N2)C(=O)NC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C23H23ClFN3O3/c1-13(2)10-28(23(30)26-14-7-8-18(25)17(24)9-14)20-12-31-11-19-21(20)15-5-3-4-6-16(15)22(29)27-19/h3-9,13,20H,10-12H2,1-2H3,(H,26,30)(H,27,29)

InChIKey

XXOVWGPFHRUTPE-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)-1-(6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)urea

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]+	444.14848	204.6
[M+Na]+	466.13042	210.9
[M-H]-	442.13392	210.2
[M+NH4]+	461.17502	213.1
[M+K]+	482.10436	205.9
[M+H-H2O]+	426.13846	194.1
[M+HCOO]-	488.13940	214.3
[M+CH3COO]-	502.15505	212.0
[M+Na-2H]-	464.11587	205.7
[M]+	443.14065	205.6
[M]-	443.14175	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.14848

204.6

[M+Na]+

466.13042

210.9

[M-H]-

442.13392

210.2

[M+NH4]+

461.17502

213.1

[M+K]+

482.10436

205.9

[M+H-H2O]+

426.13846

194.1

[M+HCOO]-

488.13940

214.3

[M+CH3COO]-

502.15505

212.0

[M+Na-2H]-

464.11587

205.7

[M]+

443.14065

205.6

[M]-

443.14175

205.6

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

Schembl23537009

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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