PubChemLite - 3-quinolinecarboxamide, n-[(4-chlorophenyl)methyl]-1,4-dihydro-1-methyl-8-(3-methyl-1-butynyl)-6-(4-morpholinylmethyl)-4-oxo- (C28H30ClN3O3)

Structural Information

Molecular Formula

SMILES

CC(C)C#CC1=C2C(=CC(=C1)CN3CCOCC3)C(=O)C(=CN2C)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C28H30ClN3O3/c1-19(2)4-7-22-14-21(17-32-10-12-35-13-11-32)15-24-26(22)31(3)18-25(27(24)33)28(34)30-16-20-5-8-23(29)9-6-20/h5-6,8-9,14-15,18-19H,10-13,16-17H2,1-3H3,(H,30,34)

InChIKey

MJIDJAMLUXYGNF-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-methyl-8-(3-methylbut-1-ynyl)-6-(morpholin-4-ylmethyl)-4-oxoquinoline-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	221.6
[M+Na]+	514.18679	229.9
[M-H]-	490.19029	225.0
[M+NH4]+	509.23139	224.8
[M+K]+	530.16073	219.8
[M+H-H2O]+	474.19483	204.0
[M+HCOO]-	536.19577	224.6
[M+CH3COO]-	550.21142	225.7
[M+Na-2H]-	512.17224	217.5
[M]+	491.19702	217.1
[M]-	491.19812	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.20485

221.6

[M+Na]+

514.18679

229.9

[M-H]-

490.19029

225.0

[M+NH4]+

509.23139

224.8

[M+K]+

530.16073

219.8

[M+H-H2O]+

474.19483

204.0

[M+HCOO]-

536.19577

224.6

[M+CH3COO]-

550.21142

225.7

[M+Na-2H]-

512.17224

217.5

[M]+

491.19702

217.1

[M]-

491.19812

217.1

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

3-quinolinecarboxamide, n-[(4-chlorophenyl)methyl]-1,4-dihydro-1-methyl-8-(3-methyl-1-butynyl)-6-(4-morpholinylmethyl)-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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