PubChemLite - Chembl208491 (C29H29F2N7O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)CN2C(=O)N(C=N2)C3=CC=C(C=C3)CN(C)CC(CN4C=NC=N4)(C5=C(C=C(C=C5)F)F)O

InChI

InChI=1S/C29H29F2N7O2/c1-21-4-3-5-23(12-21)15-38-28(39)37(20-34-38)25-9-6-22(7-10-25)14-35(2)16-29(40,17-36-19-32-18-33-36)26-11-8-24(30)13-27(26)31/h3-13,18-20,40H,14-17H2,1-2H3

InChIKey

XQMZTXLYZHFACU-UHFFFAOYSA-N

Compound name

4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[(3-methylphenyl)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]+	546.24238	228.1
[M+Na]+	568.22432	236.0
[M-H]-	544.22782	235.8
[M+NH4]+	563.26892	227.4
[M+K]+	584.19826	227.1
[M+H-H2O]+	528.23236	212.4
[M+HCOO]-	590.23330	242.0
[M+CH3COO]-	604.24895	233.8
[M+Na-2H]-	566.20977	225.8
[M]+	545.23455	230.7
[M]-	545.23565	230.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.24238

228.1

[M+Na]+

568.22432

236.0

[M-H]-

544.22782

235.8

[M+NH4]+

563.26892

227.4

[M+K]+

584.19826

227.1

[M+H-H2O]+

528.23236

212.4

[M+HCOO]-

590.23330

242.0

[M+CH3COO]-

604.24895

233.8

[M+Na-2H]-

566.20977

225.8

[M]+

545.23455

230.7

[M]-

545.23565

230.7

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

Chembl208491

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe