PubChemLite - Chembl380320 (C32H33F2N7O3)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC=C(C=C1)C(=O)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/C32H33F2N7O3/c1-22(2)24-6-8-25(9-7-24)30(42)16-41-31(43)40(21-37-41)27-11-4-23(5-12-27)15-38(3)17-32(44,18-39-20-35-19-36-39)28-13-10-26(33)14-29(28)34/h4-14,19-22,44H,15-18H2,1-3H3

InChIKey

WDFWFHWOJIBFJC-UHFFFAOYSA-N

Compound name

4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-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]+	602.26858	238.5
[M+Na]+	624.25052	244.2
[M-H]-	600.25402	246.3
[M+NH4]+	619.29512	235.3
[M+K]+	640.22446	236.5
[M+H-H2O]+	584.25856	223.2
[M+HCOO]-	646.25950	250.0
[M+CH3COO]-	660.27515	261.8
[M+Na-2H]-	622.23597	233.9
[M]+	601.26075	241.7
[M]-	601.26185	241.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.26858

238.5

[M+Na]+

624.25052

244.2

[M-H]-

600.25402

246.3

[M+NH4]+

619.29512

235.3

[M+K]+

640.22446

236.5

[M+H-H2O]+

584.25856

223.2

[M+HCOO]-

646.25950

250.0

[M+CH3COO]-

660.27515

261.8

[M+Na-2H]-

622.23597

233.9

[M]+

601.26075

241.7

[M]-

601.26185

241.7

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

Chembl380320

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe