PubChemLite - Chembl203274 (C31H31F2N7O3)

Structural Information

Molecular Formula

SMILES

CC1=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)C

InChI

InChI=1S/C31H31F2N7O3/c1-21-4-10-26(22(2)12-21)29(41)15-40-30(42)39(20-36-40)25-8-5-23(6-9-25)14-37(3)16-31(43,17-38-19-34-18-35-38)27-11-7-24(32)13-28(27)33/h4-13,18-20,43H,14-17H2,1-3H3

InChIKey

MXFYYFMTTJTUHE-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-(2,4-dimethylphenyl)-2-oxoethyl]-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]+	588.25295	237.7
[M+Na]+	610.23489	245.0
[M-H]-	586.23839	245.9
[M+NH4]+	605.27949	235.4
[M+K]+	626.20883	236.9
[M+H-H2O]+	570.24293	222.4
[M+HCOO]-	632.24387	250.3
[M+CH3COO]-	646.25952	242.7
[M+Na-2H]-	608.22034	233.3
[M]+	587.24512	241.5
[M]-	587.24622	241.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.25295

237.7

[M+Na]+

610.23489

245.0

[M-H]-

586.23839

245.9

[M+NH4]+

605.27949

235.4

[M+K]+

626.20883

236.9

[M+H-H2O]+

570.24293

222.4

[M+HCOO]-

632.24387

250.3

[M+CH3COO]-

646.25952

242.7

[M+Na-2H]-

608.22034

233.3

[M]+

587.24512

241.5

[M]-

587.24622

241.5

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

Chembl203274

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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