PubChemLite - L-790070 (C29H30F3N5)

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=CC=CC=C1)NC2=NC=CC(=C2)C3=C(N=C(N3C)C4CCNCC4)C5=CC(=CC=C5)C(F)(F)F

InChI

InChI=1S/C29H30F3N5/c1-19(20-7-4-3-5-8-20)35-25-18-23(13-16-34-25)27-26(22-9-6-10-24(17-22)29(30,31)32)36-28(37(27)2)21-11-14-33-15-12-21/h3-10,13,16-19,21,33H,11-12,14-15H2,1-2H3,(H,34,35)/t19-/m0/s1

InChIKey

ZLQKJFNLHHGAQF-IBGZPJMESA-N

Compound name

4-[3-methyl-2-piperidin-4-yl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine

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]+	506.25261	222.8
[M+Na]+	528.23455	226.7
[M-H]-	504.23805	227.3
[M+NH4]+	523.27915	223.4
[M+K]+	544.20849	216.1
[M+H-H2O]+	488.24259	206.2
[M+HCOO]-	550.24353	230.2
[M+CH3COO]-	564.25918	226.3
[M+Na-2H]-	526.22000	218.9
[M]+	505.24478	213.1
[M]-	505.24588	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.25261

222.8

[M+Na]+

528.23455

226.7

[M-H]-

504.23805

227.3

[M+NH4]+

523.27915

223.4

[M+K]+

544.20849

216.1

[M+H-H2O]+

488.24259

206.2

[M+HCOO]-

550.24353

230.2

[M+CH3COO]-

564.25918

226.3

[M+Na-2H]-

526.22000

218.9

[M]+

505.24478

213.1

[M]-

505.24588

213.1

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

L-790070

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe