PubChemLite - Bgt226 (C28H25F3N6O2)

Structural Information

Molecular Formula

SMILES

CN1C2=CN=C3C=CC(=CC3=C2N(C1=O)C4=CC(=C(C=C4)N5CCNCC5)C(F)(F)F)C6=CN=C(C=C6)OC

InChI

InChI=1S/C28H25F3N6O2/c1-35-24-16-33-22-6-3-17(18-4-8-25(39-2)34-15-18)13-20(22)26(24)37(27(35)38)19-5-7-23(21(14-19)28(29,30)31)36-11-9-32-10-12-36/h3-8,13-16,32H,9-12H2,1-2H3

InChIKey

BMMXYEBLEBULND-UHFFFAOYSA-N

Compound name

8-(6-methoxypyridin-3-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one

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]+	535.20638	226.4
[M+Na]+	557.18832	239.7
[M+NH4]+	552.23292	228.9
[M+K]+	573.16226	234.3
[M-H]-	533.19182	227.1
[M+Na-2H]-	555.17377	231.4
[M]+	534.19855	228.3
[M]-	534.19965	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.20638

226.4

[M+Na]+

557.18832

239.7

[M+NH4]+

552.23292

228.9

[M+K]+

573.16226

234.3

[M-H]-

533.19182

227.1

[M+Na-2H]-

555.17377

231.4

[M]+

534.19855

228.3

[M]-

534.19965

228.3

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

Bgt226

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe