361194-14-1 (C26H29N3O3)

Structural Information

Molecular Formula

SMILES

CC1=NC(=CC=C1)NC(=O)C2=C(NC3=C(C2C4=CC=CC=C4OC)C(=O)CC(C3)(C)C)C

InChI

InChI=1S/C26H29N3O3/c1-15-9-8-12-21(27-15)29-25(31)22-16(2)28-18-13-26(3,4)14-19(30)24(18)23(22)17-10-6-7-11-20(17)32-5/h6-12,23,28H,13-14H2,1-5H3,(H,27,29,31)

InChIKey

PVORHCXTULLPFG-UHFFFAOYSA-N

Compound name

4-(2-methoxyphenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

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]+	432.228176	208.8
[M+Na]+	454.210118	215.5
[M-H]-	430.213624	215.2
[M+NH4]+	449.254723	217.7
[M+K]+	470.184058	209.2
[M+H-H2O]+	414.218160	197.4
[M+HCOO]-	476.219101	222.1
[M+CH3COO]-	490.234751	233.8
[M+Na-2H]-	452.195566	208.3
[M]+	431.22035142	207.4
[M]-	431.22144858	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.228176

208.8

[M+Na]+

454.210118

215.5

[M-H]-

430.213624

215.2

[M+NH4]+

449.254723

217.7

[M+K]+

470.184058

209.2

[M+H-H2O]+

414.218160

197.4

[M+HCOO]-

476.219101

222.1

[M+CH3COO]-

490.234751

233.8

[M+Na-2H]-

452.195566

208.3

[M]+

431.22035142

207.4

[M]-

431.22144858

207.4

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

361194-14-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe