PubChemLite - Ski-758 (C28H27Cl2N5O3)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)CC2=CC(=CO2)C3=C(C=C4C(=C3)N=CC(=C4NC5=CC(=C(C=C5Cl)Cl)OC)C#N)OC

InChI

InChI=1S/C28H27Cl2N5O3/c1-34-4-6-35(7-5-34)15-19-8-17(16-38-19)20-9-24-21(10-26(20)36-2)28(18(13-31)14-32-24)33-25-12-27(37-3)23(30)11-22(25)29/h8-12,14,16H,4-7,15H2,1-3H3,(H,32,33)

InChIKey

ANUHLKPVOXDYSK-UHFFFAOYSA-N

Compound name

4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[5-[(4-methylpiperazin-1-yl)methyl]furan-3-yl]quinoline-3-carbonitrile

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]+	552.15638	232.7
[M+Na]+	574.13832	249.3
[M+NH4]+	569.18292	235.8
[M+K]+	590.11226	237.9
[M-H]-	550.14182	233.6
[M+Na-2H]-	572.12377	236.6
[M]+	551.14855	235.3
[M]-	551.14965	235.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.15638

232.7

[M+Na]+

574.13832

249.3

[M+NH4]+

569.18292

235.8

[M+K]+

590.11226

237.9

[M-H]-

550.14182

233.6

[M+Na-2H]-

572.12377

236.6

[M]+

551.14855

235.3

[M]-

551.14965

235.3

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

Ski-758

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe