PubChemLite - Chembl205001 (C29H27F2N7O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H27F2N7O3/c1-35(16-29(41,17-36-19-32-18-33-36)25-12-9-23(30)13-26(25)31)14-21-7-10-24(11-8-21)37-20-34-38(28(37)40)15-27(39)22-5-3-2-4-6-22/h2-13,18-20,41H,14-17H2,1H3

InChIKey

VACJJEPQJDTYTL-UHFFFAOYSA-N

Compound name

4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-phenacyl-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]+	560.22164	226.7
[M+Na]+	582.20358	233.3
[M-H]-	558.20708	234.4
[M+NH4]+	577.24818	224.9
[M+K]+	598.17752	225.4
[M+H-H2O]+	542.21162	211.2
[M+HCOO]-	604.21256	240.1
[M+CH3COO]-	618.22821	232.0
[M+Na-2H]-	580.18903	224.9
[M]+	559.21381	229.0
[M]-	559.21491	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.22164

226.7

[M+Na]+

582.20358

233.3

[M-H]-

558.20708

234.4

[M+NH4]+

577.24818

224.9

[M+K]+

598.17752

225.4

[M+H-H2O]+

542.21162

211.2

[M+HCOO]-

604.21256

240.1

[M+CH3COO]-

618.22821

232.0

[M+Na-2H]-

580.18903

224.9

[M]+

559.21381

229.0

[M]-

559.21491

229.0

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

Chembl205001

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe