476483-11-1 (C28H27N3O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC=C1)C2C3=C(CC(CC3=O)C4=CC=C(C=C4)OC)NC(=C2C(=O)NC5=CC=CC=N5)C

InChI

InChI=1S/C28H27N3O3S/c1-16-11-13-35-27(16)26-24(28(33)31-23-6-4-5-12-29-23)17(2)30-21-14-19(15-22(32)25(21)26)18-7-9-20(34-3)10-8-18/h4-13,19,26,30H,14-15H2,1-3H3,(H,29,31,33)

InChIKey

XLKUEBKIOXSQHT-UHFFFAOYSA-N

Compound name

7-(4-methoxyphenyl)-2-methyl-4-(3-methylthiophen-2-yl)-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]+	486.184576	217.6
[M+Na]+	508.166518	223.6
[M-H]-	484.170024	227.1
[M+NH4]+	503.211123	224.3
[M+K]+	524.140458	215.8
[M+H-H2O]+	468.174560	207.2
[M+HCOO]-	530.175501	227.9
[M+CH3COO]-	544.191151	224.2
[M+Na-2H]-	506.151966	213.3
[M]+	485.17675142	217.5
[M]-	485.17784858	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.184576

217.6

[M+Na]+

508.166518

223.6

[M-H]-

484.170024

227.1

[M+NH4]+

503.211123

224.3

[M+K]+

524.140458

215.8

[M+H-H2O]+

468.174560

207.2

[M+HCOO]-

530.175501

227.9

[M+CH3COO]-

544.191151

224.2

[M+Na-2H]-

506.151966

213.3

[M]+

485.17675142

217.5

[M]-

485.17784858

217.5

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

476483-11-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe