PubChemLite - Schembl6670429 (C28H30ClN3O3)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)CCCN2C=C(C(=O)C3=C2C=CC(=C3)C#CCO)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C28H30ClN3O3/c29-23-10-7-22(8-11-23)19-30-28(35)25-20-32(16-5-15-31-13-2-1-3-14-31)26-12-9-21(6-4-17-33)18-24(26)27(25)34/h7-12,18,20,33H,1-3,5,13-17,19H2,(H,30,35)

InChIKey

GZBRQXBZFHNDHO-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-4-oxo-1-(3-piperidin-1-ylpropyl)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]+	492.20485	220.7
[M+Na]+	514.18679	227.9
[M-H]-	490.19029	222.0
[M+NH4]+	509.23139	224.2
[M+K]+	530.16073	215.5
[M+H-H2O]+	474.19483	203.4
[M+HCOO]-	536.19577	224.1
[M+CH3COO]-	550.21142	224.0
[M+Na-2H]-	512.17224	217.6
[M]+	491.19702	214.2
[M]-	491.19812	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.20485

220.7

[M+Na]+

514.18679

227.9

[M-H]-

490.19029

222.0

[M+NH4]+

509.23139

224.2

[M+K]+

530.16073

215.5

[M+H-H2O]+

474.19483

203.4

[M+HCOO]-

536.19577

224.1

[M+CH3COO]-

550.21142

224.0

[M+Na-2H]-

512.17224

217.6

[M]+

491.19702

214.2

[M]-

491.19812

214.2

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

Schembl6670429

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe