PubChemLite - Chembl208026 (C29H25F4N7O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H25F4N7O3/c1-37(14-29(43,15-38-17-34-16-35-38)24-9-5-21(31)11-26(24)33)12-19-2-6-22(7-3-19)39-18-36-40(28(39)42)13-27(41)23-8-4-20(30)10-25(23)32/h2-11,16-18,43H,12-15H2,1H3

InChIKey

KJVONAXIPQLPFB-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-difluorophenyl)-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]+	596.20278	234.1
[M+Na]+	618.18472	242.5
[M-H]-	594.18822	240.1
[M+NH4]+	613.22932	231.4
[M+K]+	634.15866	233.6
[M+H-H2O]+	578.19276	217.4
[M+HCOO]-	640.19370	245.4
[M+CH3COO]-	654.20935	238.8
[M+Na-2H]-	616.17017	229.7
[M]+	595.19495	235.6
[M]-	595.19605	235.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.20278

234.1

[M+Na]+

618.18472

242.5

[M-H]-

594.18822

240.1

[M+NH4]+

613.22932

231.4

[M+K]+

634.15866

233.6

[M+H-H2O]+

578.19276

217.4

[M+HCOO]-

640.19370

245.4

[M+CH3COO]-

654.20935

238.8

[M+Na-2H]-

616.17017

229.7

[M]+

595.19495

235.6

[M]-

595.19605

235.6

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

Chembl208026

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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