PubChemLite - Chembl208334 (C26H25F2N5O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H25F2N5O2/c1-32(14-19-7-10-22(11-8-19)31-25(34)20-5-3-2-4-6-20)15-26(35,16-33-18-29-17-30-33)23-12-9-21(27)13-24(23)28/h2-13,17-18,35H,14-16H2,1H3,(H,31,34)

InChIKey

XXMOELLDJIUFFS-UHFFFAOYSA-N

Compound name

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]+	478.20491	211.8
[M+Na]+	500.18685	216.0
[M-H]-	476.19035	218.1
[M+NH4]+	495.23145	215.3
[M+K]+	516.16079	209.3
[M+H-H2O]+	460.19489	197.3
[M+HCOO]-	522.19583	228.0
[M+CH3COO]-	536.21148	240.6
[M+Na-2H]-	498.17230	213.0
[M]+	477.19708	210.1
[M]-	477.19818	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.20491

211.8

[M+Na]+

500.18685

216.0

[M-H]-

476.19035

218.1

[M+NH4]+

495.23145

215.3

[M+K]+

516.16079

209.3

[M+H-H2O]+

460.19489

197.3

[M+HCOO]-

522.19583

228.0

[M+CH3COO]-

536.21148

240.6

[M+Na-2H]-

498.17230

213.0

[M]+

477.19708

210.1

[M]-

477.19818

210.1

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

Chembl208334

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe