PubChemLite - 2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[2-(methoxymethyl)-6-(trifluoromethyl)-1h-benzimidazol-5-yl]oxy]benzoic acid (C28H32F3N3O5)

Structural Information

Molecular Formula

SMILES

CC1CCC(CC1)C(=O)N(C2=C(C=C(C=C2)OC3=CC4=C(C=C3C(F)(F)F)NC(=N4)COC)C(=O)O)C(C)C

InChI

InChI=1S/C28H32F3N3O5/c1-15(2)34(26(35)17-7-5-16(3)6-8-17)23-10-9-18(11-19(23)27(36)37)39-24-13-22-21(12-20(24)28(29,30)31)32-25(33-22)14-38-4/h9-13,15-17H,5-8,14H2,1-4H3,(H,32,33)(H,36,37)

InChIKey

WILDYCGGLOISQS-UHFFFAOYSA-N

Compound name

5-[[2-(methoxymethyl)-6-(trifluoromethyl)-1H-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]+	548.23671	228.9
[M+Na]+	570.21865	232.3
[M-H]-	546.22215	231.4
[M+NH4]+	565.26325	232.1
[M+K]+	586.19259	228.2
[M+H-H2O]+	530.22669	216.5
[M+HCOO]-	592.22763	236.4
[M+CH3COO]-	606.24328	252.6
[M+Na-2H]-	568.20410	222.4
[M]+	547.22888	227.2
[M]-	547.22998	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.23671

228.9

[M+Na]+

570.21865

232.3

[M-H]-

546.22215

231.4

[M+NH4]+

565.26325

232.1

[M+K]+

586.19259

228.2

[M+H-H2O]+

530.22669

216.5

[M+HCOO]-

592.22763

236.4

[M+CH3COO]-

606.24328

252.6

[M+Na-2H]-

568.20410

222.4

[M]+

547.22888

227.2

[M]-

547.22998

227.2

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)-6-(trifluoromethyl)-1h-benzimidazol-5-yl]oxy]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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