PubChemLite - Schembl6698795 (C28H26ClN3O4)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)NCC4=CC=C(C=C4)Cl)C5=CC(=CC=C5)O

InChI

InChI=1S/C28H26ClN3O4/c29-21-7-4-19(5-8-21)16-30-28(35)25-18-32(22-2-1-3-23(33)15-22)26-9-6-20(14-24(26)27(25)34)17-31-10-12-36-13-11-31/h1-9,14-15,18,33H,10-13,16-17H2,(H,30,35)

InChIKey

DFIVMZWJVARPIF-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-(3-hydroxyphenyl)-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]+	504.16848	222.3
[M+Na]+	526.15042	227.8
[M-H]-	502.15392	231.3
[M+NH4]+	521.19502	224.5
[M+K]+	542.12436	221.1
[M+H-H2O]+	486.15846	208.8
[M+HCOO]-	548.15940	230.5
[M+CH3COO]-	562.17505	228.0
[M+Na-2H]-	524.13587	222.5
[M]+	503.16065	222.5
[M]-	503.16175	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.16848

222.3

[M+Na]+

526.15042

227.8

[M-H]-

502.15392

231.3

[M+NH4]+

521.19502

224.5

[M+K]+

542.12436

221.1

[M+H-H2O]+

486.15846

208.8

[M+HCOO]-

548.15940

230.5

[M+CH3COO]-

562.17505

228.0

[M+Na-2H]-

524.13587

222.5

[M]+

503.16065

222.5

[M]-

503.16175

222.5

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

Schembl6698795

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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