361195-84-8 (C25H27N3O3)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)C2C3=C(CCCC3=O)NC(=C2C(=O)NC4=CC=CC(=N4)C)C

InChI

InChI=1S/C25H27N3O3/c1-4-31-18-13-11-17(12-14-18)23-22(25(30)28-21-10-5-7-15(2)26-21)16(3)27-19-8-6-9-20(29)24(19)23/h5,7,10-14,23,27H,4,6,8-9H2,1-3H3,(H,26,28,30)

InChIKey

BKXBPSZDKSWCIF-UHFFFAOYSA-N

Compound name

4-(4-ethoxyphenyl)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-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]+	418.212506	204.3
[M+Na]+	440.194448	209.5
[M-H]-	416.197954	210.1
[M+NH4]+	435.239053	211.3
[M+K]+	456.168388	202.8
[M+H-H2O]+	400.202490	192.5
[M+HCOO]-	462.203431	218.0
[M+CH3COO]-	476.219081	230.0
[M+Na-2H]-	438.179896	203.9
[M]+	417.20468142	201.8
[M]-	417.20577858	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.212506

204.3

[M+Na]+

440.194448

209.5

[M-H]-

416.197954

210.1

[M+NH4]+

435.239053

211.3

[M+K]+

456.168388

202.8

[M+H-H2O]+

400.202490

192.5

[M+HCOO]-

462.203431

218.0

[M+CH3COO]-

476.219081

230.0

[M+Na-2H]-

438.179896

203.9

[M]+

417.20468142

201.8

[M]-

417.20577858

201.8

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

361195-84-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe