PubChemLite - Chembl377070 (C26H24F2IN5O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H24F2IN5O2/c1-33(13-18-2-9-22(10-3-18)32-25(35)19-4-7-21(29)8-5-19)14-26(36,15-34-17-30-16-31-34)23-11-6-20(27)12-24(23)28/h2-12,16-17,36H,13-15H2,1H3,(H,32,35)

InChIKey

LCWQSHGROBERNL-UHFFFAOYSA-N

Compound name

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

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]+	604.10158	225.2
[M+Na]+	626.08352	222.8
[M-H]-	602.08702	224.0
[M+NH4]+	621.12812	223.9
[M+K]+	642.05746	222.0
[M+H-H2O]+	586.09156	207.3
[M+HCOO]-	648.09250	236.1
[M+CH3COO]-	662.10815	249.1
[M+Na-2H]-	624.06897	214.0
[M]+	603.09375	221.0
[M]-	603.09485	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.10158

225.2

[M+Na]+

626.08352

222.8

[M-H]-

602.08702

224.0

[M+NH4]+

621.12812

223.9

[M+K]+

642.05746

222.0

[M+H-H2O]+

586.09156

207.3

[M+HCOO]-

648.09250

236.1

[M+CH3COO]-

662.10815

249.1

[M+Na-2H]-

624.06897

214.0

[M]+

603.09375

221.0

[M]-

603.09485

221.0

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

Chembl377070

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe