PubChemLite - 476483-58-6 (C28H27ClF3N3O4)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(C(C(=C(N2C3=C(C=CC(=C3)C(F)(F)F)Cl)N)C#N)C4=CC(=C(C(=C4)OC)OC)OC)C(=O)C1)C

InChI

InChI=1S/C28H27ClF3N3O4/c1-27(2)11-19-24(20(36)12-27)23(14-8-21(37-3)25(39-5)22(9-14)38-4)16(13-33)26(34)35(19)18-10-15(28(30,31)32)6-7-17(18)29/h6-10,23H,11-12,34H2,1-5H3

InChIKey

WXXNCSRDLLCABJ-UHFFFAOYSA-N

Compound name

2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-7,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-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]+	562.17153	233.1
[M+Na]+	584.15347	245.7
[M-H]-	560.15697	236.5
[M+NH4]+	579.19807	239.2
[M+K]+	600.12741	236.6
[M+H-H2O]+	544.16151	215.5
[M+HCOO]-	606.16245	237.4
[M+CH3COO]-	620.17810	262.5
[M+Na-2H]-	582.13892	228.5
[M]+	561.16370	230.1
[M]-	561.16480	230.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.17153

233.1

[M+Na]+

584.15347

245.7

[M-H]-

560.15697

236.5

[M+NH4]+

579.19807

239.2

[M+K]+

600.12741

236.6

[M+H-H2O]+

544.16151

215.5

[M+HCOO]-

606.16245

237.4

[M+CH3COO]-

620.17810

262.5

[M+Na-2H]-

582.13892

228.5

[M]+

561.16370

230.1

[M]-

561.16480

230.1

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

476483-58-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe