PubChemLite - 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-methylpyridin-2-yl)-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]+	432.22818	208.8
[M+Na]+	454.21012	215.5
[M-H]-	430.21362	215.2
[M+NH4]+	449.25472	217.7
[M+K]+	470.18406	209.2
[M+H-H2O]+	414.21816	197.4
[M+HCOO]-	476.21910	222.1
[M+CH3COO]-	490.23475	233.8
[M+Na-2H]-	452.19557	208.3
[M]+	431.22035	207.4
[M]-	431.22145	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.22818

208.8

[M+Na]+

454.21012

215.5

[M-H]-

430.21362

215.2

[M+NH4]+

449.25472

217.7

[M+K]+

470.18406

209.2

[M+H-H2O]+

414.21816

197.4

[M+HCOO]-

476.21910

222.1

[M+CH3COO]-

490.23475

233.8

[M+Na-2H]-

452.19557

208.3

[M]+

431.22035

207.4

[M]-

431.22145

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

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