PubChemLite - 5-[[5-(benzimidazol-1-ylmethyl)-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylbenzoyl)amino]benzoic acid (C32H27F3N4O4)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(=O)N(C2=C(C=C(C=C2)OC3=C(C=C(C=N3)CN4C=NC5=CC=CC=C54)C(F)(F)F)C(=O)O)C(C)C

InChI

InChI=1S/C32H27F3N4O4/c1-19(2)39(30(40)22-10-8-20(3)9-11-22)27-13-12-23(15-24(27)31(41)42)43-29-25(32(33,34)35)14-21(16-36-29)17-38-18-37-26-6-4-5-7-28(26)38/h4-16,18-19H,17H2,1-3H3,(H,41,42)

InChIKey

GEUTVONHUYTSIF-UHFFFAOYSA-N

Compound name

5-[5-(benzimidazol-1-ylmethyl)-3-(trifluoromethyl)pyridin-2-yl]oxy-2-[(4-methylbenzoyl)-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]+	589.20568	240.3
[M+Na]+	611.18762	246.1
[M-H]-	587.19112	247.0
[M+NH4]+	606.23222	240.5
[M+K]+	627.16156	240.1
[M+H-H2O]+	571.19566	224.9
[M+HCOO]-	633.19660	251.3
[M+CH3COO]-	647.21225	260.8
[M+Na-2H]-	609.17307	236.9
[M]+	588.19785	242.1
[M]-	588.19895	242.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.20568

240.3

[M+Na]+

611.18762

246.1

[M-H]-

587.19112

247.0

[M+NH4]+

606.23222

240.5

[M+K]+

627.16156

240.1

[M+H-H2O]+

571.19566

224.9

[M+HCOO]-

633.19660

251.3

[M+CH3COO]-

647.21225

260.8

[M+Na-2H]-

609.17307

236.9

[M]+

588.19785

242.1

[M]-

588.19895

242.1

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

5-[[5-(benzimidazol-1-ylmethyl)-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylbenzoyl)amino]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe