PubChemLite - Chembl206104 (C29H26F5N7O2)

Structural Information

Molecular Formula

SMILES

CN(CC1=CC=C(C=C1)N2C=NN(C2=O)CC3=CC=C(C=C3)C(F)(F)F)CC(CN4C=NC=N4)(C5=C(C=C(C=C5)F)F)O

InChI

InChI=1S/C29H26F5N7O2/c1-38(15-28(43,16-39-18-35-17-36-39)25-11-8-23(30)12-26(25)31)13-20-4-9-24(10-5-20)40-19-37-41(27(40)42)14-21-2-6-22(7-3-21)29(32,33)34/h2-12,17-19,43H,13-16H2,1H3

InChIKey

SUHLUTWOMKXESO-UHFFFAOYSA-N

Compound name

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

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]+	600.21408	235.6
[M+Na]+	622.19602	244.0
[M-H]-	598.19952	240.0
[M+NH4]+	617.24062	232.9
[M+K]+	638.16996	234.4
[M+H-H2O]+	582.20406	218.1
[M+HCOO]-	644.20500	244.7
[M+CH3COO]-	658.22065	239.7
[M+Na-2H]-	620.18147	233.2
[M]+	599.20625	234.8
[M]-	599.20735	234.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

600.21408

235.6

[M+Na]+

622.19602

244.0

[M-H]-

598.19952

240.0

[M+NH4]+

617.24062

232.9

[M+K]+

638.16996

234.4

[M+H-H2O]+

582.20406

218.1

[M+HCOO]-

644.20500

244.7

[M+CH3COO]-

658.22065

239.7

[M+Na-2H]-

620.18147

233.2

[M]+

599.20625

234.8

[M]-

599.20735

234.8

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

Chembl206104

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe