PubChemLite - Chembl205789 (C26H24ClF2N5O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H24ClF2N5O2/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

DOSHNBBCJANGSE-UHFFFAOYSA-N

Compound name

4-chloro-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]+	512.16594	219.0
[M+Na]+	534.14788	224.7
[M-H]-	510.15138	225.4
[M+NH4]+	529.19248	222.4
[M+K]+	550.12182	216.9
[M+H-H2O]+	494.15592	204.7
[M+HCOO]-	556.15686	230.6
[M+CH3COO]-	570.17251	245.1
[M+Na-2H]-	532.13333	218.9
[M]+	511.15811	220.3
[M]-	511.15921	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.16594

219.0

[M+Na]+

534.14788

224.7

[M-H]-

510.15138

225.4

[M+NH4]+

529.19248

222.4

[M+K]+

550.12182

216.9

[M+H-H2O]+

494.15592

204.7

[M+HCOO]-

556.15686

230.6

[M+CH3COO]-

570.17251

245.1

[M+Na-2H]-

532.13333

218.9

[M]+

511.15811

220.3

[M]-

511.15921

220.3

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

Chembl205789

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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