PubChemLite - Nkp608 (C31H24ClF6N3O2)

Structural Information

Molecular Formula

SMILES

C1CN([C@@H](C[C@H]1NC(=O)C2=CC=NC3=CC=CC=C23)CC4=CC=C(C=C4)Cl)C(=O)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C31H24ClF6N3O2/c32-22-7-5-18(6-8-22)13-24-17-23(40-28(42)26-9-11-39-27-4-2-1-3-25(26)27)10-12-41(24)29(43)19-14-20(30(33,34)35)16-21(15-19)31(36,37)38/h1-9,11,14-16,23-24H,10,12-13,17H2,(H,40,42)/t23-,24+/m0/s1

InChIKey

NXLUTEDAEFXMQR-BJKOFHAPSA-N

Compound name

N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]quinoline-4-carboxamide

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]+	620.15338	222.8
[M+Na]+	642.13532	228.9
[M+NH4]+	637.17992	223.5
[M+K]+	658.10926	223.5
[M-H]-	618.13882	220.3
[M+Na-2H]-	640.12077	225.2
[M]+	619.14555	222.8
[M]-	619.14665	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

620.15338

222.8

[M+Na]+

642.13532

228.9

[M+NH4]+

637.17992

223.5

[M+K]+

658.10926

223.5

[M-H]-

618.13882

220.3

[M+Na-2H]-

640.12077

225.2

[M]+

619.14555

222.8

[M]-

619.14665

222.8

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

Nkp608

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe