PubChemLite - 2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(3-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile (C25H26N4O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H26N4O3/c1-25(2)11-18-23(19(30)12-25)22(15-7-8-20(31-3)21(10-15)32-4)17(13-26)24(27)29(18)16-6-5-9-28-14-16/h5-10,14,22H,11-12,27H2,1-4H3

InChIKey

WBTPQXGYWHGJID-UHFFFAOYSA-N

Compound name

2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-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]+	431.20778	208.6
[M+Na]+	453.18972	219.3
[M-H]-	429.19322	213.7
[M+NH4]+	448.23432	216.7
[M+K]+	469.16366	210.4
[M+H-H2O]+	413.19776	191.0
[M+HCOO]-	475.19870	220.6
[M+CH3COO]-	489.21435	215.1
[M+Na-2H]-	451.17517	207.7
[M]+	430.19995	203.6
[M]-	430.20105	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.20778

208.6

[M+Na]+

453.18972

219.3

[M-H]-

429.19322

213.7

[M+NH4]+

448.23432

216.7

[M+K]+

469.16366

210.4

[M+H-H2O]+

413.19776

191.0

[M+HCOO]-

475.19870

220.6

[M+CH3COO]-

489.21435

215.1

[M+Na-2H]-

451.17517

207.7

[M]+

430.19995

203.6

[M]-

430.20105

203.6

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-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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