PubChemLite - Obicetrapib (C32H31F9N4O5)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1C[C@@H](C2=C(N1C(=O)OCC)C=CC(=C2)C(F)(F)F)N(CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=NC=C(C=N4)OCCCC(=O)O

InChI

InChI=1S/C32H31F9N4O5/c1-3-22-14-26(24-13-19(30(33,34)35)7-8-25(24)45(22)29(48)49-4-2)44(28-42-15-23(16-43-28)50-9-5-6-27(46)47)17-18-10-20(31(36,37)38)12-21(11-18)32(39,40)41/h7-8,10-13,15-16,22,26H,3-6,9,14,17H2,1-2H3,(H,46,47)/t22-,26+/m1/s1

InChIKey

NRWORBQAOQVYBJ-GJZUVCINSA-N

Compound name

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic 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]+	723.22238	211.8
[M+Na]+	745.20432	212.3
[M+NH4]+	740.24892	209.3
[M+K]+	761.17826	210.8
[M-H]-	721.20782	205.4
[M+Na-2H]-	743.18977	209.8
[M]+	722.21455	209.6
[M]-	722.21565	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

723.22238

211.8

[M+Na]+

745.20432

212.3

[M+NH4]+

740.24892

209.3

[M+K]+

761.17826

210.8

[M-H]-

721.20782

205.4

[M+Na-2H]-

743.18977

209.8

[M]+

722.21455

209.6

[M]-

722.21565

209.6

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

Obicetrapib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe