PubChemLite - Ethyl 2-amino-1-(4-chlorophenyl)-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate (C28H31ClN2O3)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C=C1)C2C3=C(CC(CC3=O)(C)C)N(C(=C2C(=O)OCC)N)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C28H31ClN2O3/c1-5-17-7-9-18(10-8-17)23-24-21(15-28(3,4)16-22(24)32)31(20-13-11-19(29)12-14-20)26(30)25(23)27(33)34-6-2/h7-14,23H,5-6,15-16,30H2,1-4H3

InChIKey

HZPIJHFCYWZMRD-UHFFFAOYSA-N

Compound name

ethyl 2-amino-1-(4-chlorophenyl)-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate

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]+	479.20961	219.5
[M+Na]+	501.19155	227.5
[M-H]-	477.19505	227.8
[M+NH4]+	496.23615	229.5
[M+K]+	517.16549	220.3
[M+H-H2O]+	461.19959	209.1
[M+HCOO]-	523.20053	229.9
[M+CH3COO]-	537.21618	243.2
[M+Na-2H]-	499.17700	216.1
[M]+	478.20178	222.0
[M]-	478.20288	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.20961

219.5

[M+Na]+

501.19155

227.5

[M-H]-

477.19505

227.8

[M+NH4]+

496.23615

229.5

[M+K]+

517.16549

220.3

[M+H-H2O]+

461.19959

209.1

[M+HCOO]-

523.20053

229.9

[M+CH3COO]-

537.21618

243.2

[M+Na-2H]-

499.17700

216.1

[M]+

478.20178

222.0

[M]-

478.20288

222.0

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

Ethyl 2-amino-1-(4-chlorophenyl)-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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