PubChemLite - 3-quinolinecarboxamide, n-[(4-chlorophenyl)methyl]-1,4-dihydro-6-[[(2-hydroxy-2-phenylethyl)amino]methyl]-1-methyl-4-oxo- (C27H26ClN3O3)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=C1C=CC(=C2)CNCC(C3=CC=CC=C3)O)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C27H26ClN3O3/c1-31-17-23(27(34)30-15-18-7-10-21(28)11-8-18)26(33)22-13-19(9-12-24(22)31)14-29-16-25(32)20-5-3-2-4-6-20/h2-13,17,25,29,32H,14-16H2,1H3,(H,30,34)

InChIKey

ZDDRYGZATJHPCR-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-6-[[(2-hydroxy-2-phenylethyl)amino]methyl]-1-methyl-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]+	476.17354	214.4
[M+Na]+	498.15548	220.2
[M-H]-	474.15898	221.7
[M+NH4]+	493.20008	220.9
[M+K]+	514.12942	212.5
[M+H-H2O]+	458.16352	203.5
[M+HCOO]-	520.16446	228.6
[M+CH3COO]-	534.18011	240.2
[M+Na-2H]-	496.14093	215.7
[M]+	475.16571	217.3
[M]-	475.16681	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.17354

214.4

[M+Na]+

498.15548

220.2

[M-H]-

474.15898

221.7

[M+NH4]+

493.20008

220.9

[M+K]+

514.12942

212.5

[M+H-H2O]+

458.16352

203.5

[M+HCOO]-

520.16446

228.6

[M+CH3COO]-

534.18011

240.2

[M+Na-2H]-

496.14093

215.7

[M]+

475.16571

217.3

[M]-

475.16681

217.3

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-6-[[(2-hydroxy-2-phenylethyl)amino]methyl]-1-methyl-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe