PubChemLite - Chembl1096671 (C30H31F4N5O2)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C2C(=C1)C=CC=N2)N3CCN(CC3)C4CCN(CC4)C5=C6C(=C(C=C5)F)C(=CC(=N6)C(F)(F)F)OC

InChI

InChI=1S/C30H31F4N5O2/c1-40-21-16-19-4-3-9-35-28(19)24(17-21)39-14-12-37(13-15-39)20-7-10-38(11-8-20)23-6-5-22(31)27-25(41-2)18-26(30(32,33)34)36-29(23)27/h3-6,9,16-18,20H,7-8,10-15H2,1-2H3

InChIKey

SZPYUJIVXAFIMH-UHFFFAOYSA-N

Compound name

5-fluoro-4-methoxy-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2-(trifluoromethyl)quinoline

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]+	570.24868	249.7
[M+Na]+	592.23062	255.9
[M-H]-	568.23412	250.5
[M+NH4]+	587.27522	247.3
[M+K]+	608.20456	245.2
[M+H-H2O]+	552.23866	228.8
[M+HCOO]-	614.23960	249.3
[M+CH3COO]-	628.25525	250.7
[M+Na-2H]-	590.21607	246.2
[M]+	569.24085	241.9
[M]-	569.24195	241.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.24868

249.7

[M+Na]+

592.23062

255.9

[M-H]-

568.23412

250.5

[M+NH4]+

587.27522

247.3

[M+K]+

608.20456

245.2

[M+H-H2O]+

552.23866

228.8

[M+HCOO]-

614.23960

249.3

[M+CH3COO]-

628.25525

250.7

[M+Na-2H]-

590.21607

246.2

[M]+

569.24085

241.9

[M]-

569.24195

241.9

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

Chembl1096671

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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