361193-67-1 (C23H23N3O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C2=C(N1)CCCC2=O)C3=CC(=C(C=C3)O)OC)C(=O)NC4=CC=CC=N4

InChI

InChI=1S/C23H23N3O4/c1-13-20(23(29)26-19-8-3-4-11-24-19)21(14-9-10-16(27)18(12-14)30-2)22-15(25-13)6-5-7-17(22)28/h3-4,8-12,21,25,27H,5-7H2,1-2H3,(H,24,26,29)

InChIKey

PUWBURISCOOYRL-UHFFFAOYSA-N

Compound name

4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-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]+	406.176126	198.0
[M+Na]+	428.158068	203.4
[M-H]-	404.161574	203.0
[M+NH4]+	423.202673	204.8
[M+K]+	444.132008	197.2
[M+H-H2O]+	388.166110	186.9
[M+HCOO]-	450.167051	211.1
[M+CH3COO]-	464.182701	205.0
[M+Na-2H]-	426.143516	198.5
[M]+	405.16830142	194.6
[M]-	405.16939858	194.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.176126

198.0

[M+Na]+

428.158068

203.4

[M-H]-

404.161574

203.0

[M+NH4]+

423.202673

204.8

[M+K]+

444.132008

197.2

[M+H-H2O]+

388.166110

186.9

[M+HCOO]-

450.167051

211.1

[M+CH3COO]-

464.182701

205.0

[M+Na-2H]-

426.143516

198.5

[M]+

405.16830142

194.6

[M]-

405.16939858

194.6

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

361193-67-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe