PubChemLite - Chembl204832 (C26H24F2N6O4)

Structural Information

Molecular Formula

SMILES

CN(CC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)[N+](=O)[O-])CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O

InChI

InChI=1S/C26H24F2N6O4/c1-32(14-26(36,15-33-17-29-16-30-33)23-11-6-20(27)12-24(23)28)13-18-2-7-21(8-3-18)31-25(35)19-4-9-22(10-5-19)34(37)38/h2-12,16-17,36H,13-15H2,1H3,(H,31,35)

InChIKey

KCFRDUOXAJKFFK-UHFFFAOYSA-N

Compound name

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

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]+	523.19002	216.2
[M+Na]+	545.17196	218.0
[M-H]-	521.17546	222.8
[M+NH4]+	540.21656	216.7
[M+K]+	561.14590	208.5
[M+H-H2O]+	505.18000	205.9
[M+HCOO]-	567.18094	233.1
[M+CH3COO]-	581.19659	242.8
[M+Na-2H]-	543.15741	220.5
[M]+	522.18219	212.9
[M]-	522.18329	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.19002

216.2

[M+Na]+

545.17196

218.0

[M-H]-

521.17546

222.8

[M+NH4]+

540.21656

216.7

[M+K]+

561.14590

208.5

[M+H-H2O]+

505.18000

205.9

[M+HCOO]-

567.18094

233.1

[M+CH3COO]-

581.19659

242.8

[M+Na-2H]-

543.15741

220.5

[M]+

522.18219

212.9

[M]-

522.18329

212.9

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

Chembl204832

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe