PubChemLite - 2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-(methoxymethyl)-3-methyl-6-(trifluoromethyl)benzimidazol-5-yl]oxy-benzoic acid (C29H34F3N3O5)

Structural Information

Molecular Formula

SMILES

CC1CCC(CC1)C(=O)N(C2=C(C=C(C=C2)OC3=CC4=C(C=C3C(F)(F)F)N=C(N4C)COC)C(=O)O)C(C)C

InChI

InChI=1S/C29H34F3N3O5/c1-16(2)35(27(36)18-8-6-17(3)7-9-18)23-11-10-19(12-20(23)28(37)38)40-25-14-24-22(13-21(25)29(30,31)32)33-26(15-39-5)34(24)4/h10-14,16-18H,6-9,15H2,1-5H3,(H,37,38)

InChIKey

KATNMSHQWKYUEM-UHFFFAOYSA-N

Compound name

5-[2-(methoxymethyl)-3-methyl-6-(trifluoromethyl)benzimidazol-5-yl]oxy-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic 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]+	562.25234	234.1
[M+Na]+	584.23428	238.4
[M-H]-	560.23778	238.2
[M+NH4]+	579.27888	237.8
[M+K]+	600.20822	234.9
[M+H-H2O]+	544.24232	221.5
[M+HCOO]-	606.24326	242.7
[M+CH3COO]-	620.25891	258.7
[M+Na-2H]-	582.21973	226.8
[M]+	561.24451	235.0
[M]-	561.24561	235.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.25234

234.1

[M+Na]+

584.23428

238.4

[M-H]-

560.23778

238.2

[M+NH4]+

579.27888

237.8

[M+K]+

600.20822

234.9

[M+H-H2O]+

544.24232

221.5

[M+HCOO]-

606.24326

242.7

[M+CH3COO]-

620.25891

258.7

[M+Na-2H]-

582.21973

226.8

[M]+

561.24451

235.0

[M]-

561.24561

235.0

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

2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-(methoxymethyl)-3-methyl-6-(trifluoromethyl)benzimidazol-5-yl]oxy-benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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