PubChemLite - Ecopladib (C39H33Cl3N2O5S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(C2=CC=CC=C2)N3C4=C(C=C(C=C4)Cl)C(=C3CCNS(=O)(=O)CC5=CC(=C(C=C5)Cl)Cl)CCOC6=CC=C(C=C6)C(=O)O

InChI

InChI=1S/C39H33Cl3N2O5S/c40-30-14-18-36-33(24-30)32(20-22-49-31-15-12-29(13-16-31)39(45)46)37(19-21-43-50(47,48)25-26-11-17-34(41)35(42)23-26)44(36)38(27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-18,23-24,38,43H,19-22,25H2,(H,45,46)

InChIKey

FMMCHWHNSUBYAV-UHFFFAOYSA-N

Compound name

4-[2-[1-benzhydryl-5-chloro-2-[2-[(3,4-dichlorophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]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]+	747.12483	265.7
[M+Na]+	769.10677	271.3
[M-H]-	745.11027	277.5
[M+NH4]+	764.15137	264.6
[M+K]+	785.08071	264.4
[M+H-H2O]+	729.11481	255.0
[M+HCOO]-	791.11575	264.0
[M+CH3COO]-	805.13140	268.8
[M+Na-2H]-	767.09222	262.2
[M]+	746.11700	277.3
[M]-	746.11810	277.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

747.12483

265.7

[M+Na]+

769.10677

271.3

[M-H]-

745.11027

277.5

[M+NH4]+

764.15137

264.6

[M+K]+

785.08071

264.4

[M+H-H2O]+

729.11481

255.0

[M+HCOO]-

791.11575

264.0

[M+CH3COO]-

805.13140

268.8

[M+Na-2H]-

767.09222

262.2

[M]+

746.11700

277.3

[M]-

746.11810

277.3

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

Ecopladib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe