PubChemLite - Vipoglanstat (C30H34Cl2F5N5O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C(=O)NCC1=C(C(=C(C=C1)Cl)NC2=NC3=C(N2C)C=C(C(=C3)C(=O)NC4CCC(CC4)C(F)(F)F)OCC(F)F)Cl

InChI

InChI=1S/C30H34Cl2F5N5O3/c1-29(2,3)27(44)38-13-15-5-10-19(31)25(24(15)32)41-28-40-20-11-18(22(45-14-23(33)34)12-21(20)42(28)4)26(43)39-17-8-6-16(7-9-17)30(35,36)37/h5,10-12,16-17,23H,6-9,13-14H2,1-4H3,(H,38,44)(H,39,43)(H,40,41)

InChIKey

PFORUFFGGNOLPJ-UHFFFAOYSA-N

Compound name

2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide

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]+	678.20314	255.4
[M+Na]+	700.18508	261.1
[M-H]-	676.18858	256.7
[M+NH4]+	695.22968	256.4
[M+K]+	716.15902	253.7
[M+H-H2O]+	660.19312	242.5
[M+HCOO]-	722.19406	254.0
[M+CH3COO]-	736.20971	277.9
[M+Na-2H]-	698.17053	249.1
[M]+	677.19531	255.6
[M]-	677.19641	255.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

678.20314

255.4

[M+Na]+

700.18508

261.1

[M-H]-

676.18858

256.7

[M+NH4]+

695.22968

256.4

[M+K]+

716.15902

253.7

[M+H-H2O]+

660.19312

242.5

[M+HCOO]-

722.19406

254.0

[M+CH3COO]-

736.20971

277.9

[M+Na-2H]-

698.17053

249.1

[M]+

677.19531

255.6

[M]-

677.19641

255.6

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

Vipoglanstat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe