PubChemLite - Chembl207852 (C28H26F2IN7O2)

Structural Information

Molecular Formula

SMILES

CN(CC1=CC=C(C=C1)N2C=NN(C2=O)CC3=CC=C(C=C3)I)CC(CN4C=NC=N4)(C5=C(C=C(C=C5)F)F)O

InChI

InChI=1S/C28H26F2IN7O2/c1-35(15-28(40,16-36-18-32-17-33-36)25-11-6-22(29)12-26(25)30)13-20-4-9-24(10-5-20)37-19-34-38(27(37)39)14-21-2-7-23(31)8-3-21/h2-12,17-19,40H,13-16H2,1H3

InChIKey

ZUUSLPUTUWAXOT-UHFFFAOYSA-N

Compound name

4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[(4-iodophenyl)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]+	658.12338	226.4
[M+Na]+	680.10532	227.7
[M-H]-	656.10882	226.7
[M+NH4]+	675.14992	221.8
[M+K]+	696.07926	224.6
[M+H-H2O]+	640.11336	207.9
[M+HCOO]-	702.11430	235.9
[M+CH3COO]-	716.12995	228.2
[M+Na-2H]-	678.09077	214.8
[M]+	657.11555	226.0
[M]-	657.11665	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

658.12338

226.4

[M+Na]+

680.10532

227.7

[M-H]-

656.10882

226.7

[M+NH4]+

675.14992

221.8

[M+K]+

696.07926

224.6

[M+H-H2O]+

640.11336

207.9

[M+HCOO]-

702.11430

235.9

[M+CH3COO]-

716.12995

228.2

[M+Na-2H]-

678.09077

214.8

[M]+

657.11555

226.0

[M]-

657.11665

226.0

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

Chembl207852

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe