PubChemLite - Chembl425769 (C33H28F2N2O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC=C(C=C4)OC(C5=CC(=CC=C5)F)C6=CC(=CC=C6)F

InChI

InChI=1S/C33H28F2N2O3/c34-25-8-4-6-22(18-25)31(23-7-5-9-26(35)19-23)40-28-15-12-21(13-16-28)32-36-29-20-24(33(38)39)14-17-30(29)37(32)27-10-2-1-3-11-27/h4-9,12-20,27,31H,1-3,10-11H2,(H,38,39)

InChIKey

RNWUCRWMKUMFMS-UHFFFAOYSA-N

Compound name

2-[4-[bis(3-fluorophenyl)methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

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]+	539.21408	231.1
[M+Na]+	561.19602	235.5
[M-H]-	537.19952	240.3
[M+NH4]+	556.24062	233.5
[M+K]+	577.16996	226.9
[M+H-H2O]+	521.20406	215.4
[M+HCOO]-	583.20500	241.7
[M+CH3COO]-	597.22065	235.7
[M+Na-2H]-	559.18147	225.6
[M]+	538.20625	226.6
[M]-	538.20735	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.21408

231.1

[M+Na]+

561.19602

235.5

[M-H]-

537.19952

240.3

[M+NH4]+

556.24062

233.5

[M+K]+

577.16996

226.9

[M+H-H2O]+

521.20406

215.4

[M+HCOO]-

583.20500

241.7

[M+CH3COO]-

597.22065

235.7

[M+Na-2H]-

559.18147

225.6

[M]+

538.20625

226.6

[M]-

538.20735

226.6

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

Chembl425769

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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