PubChemLite - Efipladib (C40H35Cl3N2O4S)

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)CCCC6=CC=C(C=C6)C(=O)O

InChI

InChI=1S/C40H35Cl3N2O4S/c41-32-19-21-37-34(25-32)33(13-7-8-27-14-17-31(18-15-27)40(46)47)38(22-23-44-50(48,49)26-28-16-20-35(42)36(43)24-28)45(37)39(29-9-3-1-4-10-29)30-11-5-2-6-12-30/h1-6,9-12,14-21,24-25,39,44H,7-8,13,22-23,26H2,(H,46,47)

InChIKey

HIZOPJQOPKRKFM-UHFFFAOYSA-N

Compound name

4-[3-[1-benzhydryl-5-chloro-2-[2-[(3,4-dichlorophenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]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]+	745.14558	268.2
[M+Na]+	767.12752	273.9
[M-H]-	743.13102	279.7
[M+NH4]+	762.17212	267.3
[M+K]+	783.10146	265.8
[M+H-H2O]+	727.13556	257.4
[M+HCOO]-	789.13650	266.0
[M+CH3COO]-	803.15215	271.0
[M+Na-2H]-	765.11297	263.7
[M]+	744.13775	278.9
[M]-	744.13885	278.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

745.14558

268.2

[M+Na]+

767.12752

273.9

[M-H]-

743.13102

279.7

[M+NH4]+

762.17212

267.3

[M+K]+

783.10146

265.8

[M+H-H2O]+

727.13556

257.4

[M+HCOO]-

789.13650

266.0

[M+CH3COO]-

803.15215

271.0

[M+Na-2H]-

765.11297

263.7

[M]+

744.13775

278.9

[M]-

744.13885

278.9

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

Efipladib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe