PubChemLite - Darapladib (C36H38F4N4O2S)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCN(CC1=CC=C(C=C1)C2=CC=C(C=C2)C(F)(F)F)C(=O)CN3C4=C(CCC4)C(=O)N=C3SCC5=CC=C(C=C5)F

InChI

InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3

InChIKey

WDPFJWLDPVQCAJ-UHFFFAOYSA-N

Compound name

N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-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]+	667.27242	246.3
[M+Na]+	689.25436	253.8
[M+NH4]+	684.29896	248.3
[M+K]+	705.22830	246.5
[M-H]-	665.25786	247.5
[M+Na-2H]-	687.23981	250.8
[M]+	666.26459	247.7
[M]-	666.26569	247.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

667.27242

246.3

[M+Na]+

689.25436

253.8

[M+NH4]+

684.29896

248.3

[M+K]+

705.22830

246.5

[M-H]-

665.25786

247.5

[M+Na-2H]-

687.23981

250.8

[M]+

666.26459

247.7

[M]-

666.26569

247.7

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

Darapladib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe