PubChemLite - 2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile (C27H26F3N3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H26F3N3O3/c1-26(2)12-19-24(20(34)13-26)23(15-8-9-21(35-3)22(10-15)36-4)18(14-31)25(32)33(19)17-7-5-6-16(11-17)27(28,29)30/h5-11,23H,12-13,32H2,1-4H3

InChIKey

SXTRHTXADLIIBK-UHFFFAOYSA-N

Compound name

2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-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]+	498.19991	223.5
[M+Na]+	520.18185	234.6
[M-H]-	496.18535	226.4
[M+NH4]+	515.22645	230.6
[M+K]+	536.15579	225.4
[M+H-H2O]+	480.18989	204.8
[M+HCOO]-	542.19083	231.8
[M+CH3COO]-	556.20648	252.7
[M+Na-2H]-	518.16730	220.1
[M]+	497.19208	215.7
[M]-	497.19318	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.19991

223.5

[M+Na]+

520.18185

234.6

[M-H]-

496.18535

226.4

[M+NH4]+

515.22645

230.6

[M+K]+

536.15579

225.4

[M+H-H2O]+

480.18989

204.8

[M+HCOO]-

542.19083

231.8

[M+CH3COO]-

556.20648

252.7

[M+Na-2H]-

518.16730

220.1

[M]+

497.19208

215.7

[M]-

497.19318

215.7

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

2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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