PubChemLite - Rilapladib (C40H38F5N3O3S)

Structural Information

Molecular Formula

SMILES

COCCN1CCC(CC1)N(CC2=CC=C(C=C2)C3=CC=C(C=C3)C(F)(F)F)C(=O)CN4C5=CC=CC=C5C(=O)C=C4SCC6=C(C(=CC=C6)F)F

InChI

InChI=1S/C40H38F5N3O3S/c1-51-22-21-46-19-17-32(18-20-46)47(24-27-9-11-28(12-10-27)29-13-15-31(16-14-29)40(43,44)45)37(50)25-48-35-8-3-2-6-33(35)36(49)23-38(48)52-26-30-5-4-7-34(41)39(30)42/h2-16,23,32H,17-22,24-26H2,1H3

InChIKey

NNBGCSGCRSCFEA-UHFFFAOYSA-N

Compound name

2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

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]+	736.26271	252.0
[M+Na]+	758.24465	260.1
[M+NH4]+	753.28925	253.1
[M+K]+	774.21859	251.2
[M-H]-	734.24815	253.2
[M+Na-2H]-	756.23010	256.5
[M]+	735.25488	253.6
[M]-	735.25598	253.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

736.26271

252.0

[M+Na]+

758.24465

260.1

[M+NH4]+

753.28925

253.1

[M+K]+

774.21859

251.2

[M-H]-

734.24815

253.2

[M+Na-2H]-

756.23010

256.5

[M]+

735.25488

253.6

[M]-

735.25598

253.6

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

Rilapladib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe