PubChemLite - Giripladib (C41H36ClF3N2O4S)

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=CC=C5C(F)(F)F)CCCC6=CC=C(C=C6)C(=O)O

InChI

InChI=1S/C41H36ClF3N2O4S/c42-33-22-23-37-35(26-33)34(16-9-10-28-18-20-31(21-19-28)40(48)49)38(47(37)39(29-11-3-1-4-12-29)30-13-5-2-6-14-30)24-25-46-52(50,51)27-32-15-7-8-17-36(32)41(43,44)45/h1-8,11-15,17-23,26,39,46H,9-10,16,24-25,27H2,(H,48,49)

InChIKey

NHHBNHIPCSPSHQ-UHFFFAOYSA-N

Compound name

4-[3-[1-benzhydryl-5-chloro-2-[2-[[2-(trifluoromethyl)phenyl]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]+	745.21088	270.2
[M+Na]+	767.19282	281.8
[M+NH4]+	762.23742	272.6
[M+K]+	783.16676	272.6
[M-H]-	743.19632	274.0
[M+Na-2H]-	765.17827	277.8
[M]+	744.20305	273.5
[M]-	744.20415	273.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

745.21088

270.2

[M+Na]+

767.19282

281.8

[M+NH4]+

762.23742

272.6

[M+K]+

783.16676

272.6

[M-H]-

743.19632

274.0

[M+Na-2H]-

765.17827

277.8

[M]+

744.20305

273.5

[M]-

744.20415

273.5

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

Giripladib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe