PubChemLite - Chembl383234 (C26H24BrF2N5O2)

Structural Information

Molecular Formula

SMILES

CN(CC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)Br)CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O

InChI

InChI=1S/C26H24BrF2N5O2/c1-33(13-18-2-9-22(10-3-18)32-25(35)19-4-6-20(27)7-5-19)14-26(36,15-34-17-30-16-31-34)23-11-8-21(28)12-24(23)29/h2-12,16-17,36H,13-15H2,1H3,(H,32,35)

InChIKey

KUXHWZODZYLZJX-UHFFFAOYSA-N

Compound name

4-bromo-N-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]benzamide

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]+	556.11543	223.2
[M+Na]+	578.09737	230.0
[M-H]-	554.10087	231.7
[M+NH4]+	573.14197	228.1
[M+K]+	594.07131	216.5
[M+H-H2O]+	538.10541	215.9
[M+HCOO]-	600.10635	237.1
[M+CH3COO]-	614.12200	247.4
[M+Na-2H]-	576.08282	224.0
[M]+	555.10760	240.1
[M]-	555.10870	240.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.11543

223.2

[M+Na]+

578.09737

230.0

[M-H]-

554.10087

231.7

[M+NH4]+

573.14197

228.1

[M+K]+

594.07131

216.5

[M+H-H2O]+

538.10541

215.9

[M+HCOO]-

600.10635

237.1

[M+CH3COO]-

614.12200

247.4

[M+Na-2H]-

576.08282

224.0

[M]+

555.10760

240.1

[M]-

555.10870

240.1

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

Chembl383234

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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