PubChemLite - 2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile (C27H28ClN3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H28ClN3O4/c1-27(2)12-19-24(20(32)13-27)23(15-10-21(33-3)25(35-5)22(11-15)34-4)18(14-29)26(30)31(19)17-8-6-16(28)7-9-17/h6-11,23H,12-13,30H2,1-5H3

InChIKey

IRSWLSFDIRNGQF-UHFFFAOYSA-N

Compound name

2-amino-1-(4-chlorophenyl)-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]+	494.18410	221.2
[M+Na]+	516.16604	233.5
[M-H]-	492.16954	228.1
[M+NH4]+	511.21064	229.8
[M+K]+	532.13998	224.4
[M+H-H2O]+	476.17408	205.5
[M+HCOO]-	538.17502	230.1
[M+CH3COO]-	552.19067	252.0
[M+Na-2H]-	514.15149	218.1
[M]+	493.17627	220.9
[M]-	493.17737	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.18410

221.2

[M+Na]+

516.16604

233.5

[M-H]-

492.16954

228.1

[M+NH4]+

511.21064

229.8

[M+K]+

532.13998

224.4

[M+H-H2O]+

476.17408

205.5

[M+HCOO]-

538.17502

230.1

[M+CH3COO]-

552.19067

252.0

[M+Na-2H]-

514.15149

218.1

[M]+

493.17627

220.9

[M]-

493.17737

220.9

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

2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe