PubChemLite - 5-[[5-[(1h-benzimidazol-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylbenzoyl)amino]benzoic acid (C32H28F3N5O4)

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)CNC4=NC5=CC=CC=C5N4)C(F)(F)F)C(=O)O)C(C)C

InChI

InChI=1S/C32H28F3N5O4/c1-18(2)40(29(41)21-10-8-19(3)9-11-21)27-13-12-22(15-23(27)30(42)43)44-28-24(32(33,34)35)14-20(16-36-28)17-37-31-38-25-6-4-5-7-26(25)39-31/h4-16,18H,17H2,1-3H3,(H,42,43)(H2,37,38,39)

InChIKey

HRVHKLJVPCDYPE-UHFFFAOYSA-N

Compound name

5-[5-[(1H-benzimidazol-2-ylamino)methyl]-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]+	604.21663	240.5
[M+Na]+	626.19857	244.9
[M-H]-	602.20207	246.1
[M+NH4]+	621.24317	239.2
[M+K]+	642.17251	238.8
[M+H-H2O]+	586.20661	225.6
[M+HCOO]-	648.20755	251.3
[M+CH3COO]-	662.22320	264.2
[M+Na-2H]-	624.18402	238.3
[M]+	603.20880	240.2
[M]-	603.20990	240.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.21663

240.5

[M+Na]+

626.19857

244.9

[M-H]-

602.20207

246.1

[M+NH4]+

621.24317

239.2

[M+K]+

642.17251

238.8

[M+H-H2O]+

586.20661

225.6

[M+HCOO]-

648.20755

251.3

[M+CH3COO]-

662.22320

264.2

[M+Na-2H]-

624.18402

238.3

[M]+

603.20880

240.2

[M]-

603.20990

240.2

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

5-[[5-[(1h-benzimidazol-2-ylamino)methyl]-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