PubChemLite - Chembl205404 (C31H31F2N7O3)

Structural Information

Molecular Formula

SMILES

CCC1=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/C31H31F2N7O3/c1-3-22-4-8-24(9-5-22)29(41)16-40-30(42)39(21-36-40)26-11-6-23(7-12-26)15-37(2)17-31(43,18-38-20-34-19-35-38)27-13-10-25(32)14-28(27)33/h4-14,19-21,43H,3,15-18H2,1-2H3

InChIKey

FGSYKDDDTKYKIT-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-(4-ethylphenyl)-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	236.1
[M+Na]+	610.23489	242.6
[M-H]-	586.23839	243.9
[M+NH4]+	605.27949	233.5
[M+K]+	626.20883	234.4
[M+H-H2O]+	570.24293	220.5
[M+HCOO]-	632.24387	248.8
[M+CH3COO]-	646.25952	240.8
[M+Na-2H]-	608.22034	232.5
[M]+	587.24512	239.4
[M]-	587.24622	239.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.25295

236.1

[M+Na]+

610.23489

242.6

[M-H]-

586.23839

243.9

[M+NH4]+

605.27949

233.5

[M+K]+

626.20883

234.4

[M+H-H2O]+

570.24293

220.5

[M+HCOO]-

632.24387

248.8

[M+CH3COO]-

646.25952

240.8

[M+Na-2H]-

608.22034

232.5

[M]+

587.24512

239.4

[M]-

587.24622

239.4

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

Chembl205404

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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