PubChemLite - Schembl6710904 (C28H25ClIN3O3)

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)I

InChI

InChI=1S/C28H25ClIN3O3/c29-21-7-4-19(5-8-21)16-31-28(35)25-18-33(23-3-1-2-22(30)15-23)26-9-6-20(14-24(26)27(25)34)17-32-10-12-36-13-11-32/h1-9,14-15,18H,10-13,16-17H2,(H,31,35)

InChIKey

ALEOFIPAPQSUQY-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-(3-iodophenyl)-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]+	614.07018	226.9
[M+Na]+	636.05212	225.7
[M-H]-	612.05562	228.8
[M+NH4]+	631.09672	225.4
[M+K]+	652.02606	224.5
[M+H-H2O]+	596.06016	209.5
[M+HCOO]-	658.06110	231.6
[M+CH3COO]-	672.07675	228.6
[M+Na-2H]-	634.03757	216.3
[M]+	613.06235	224.3
[M]-	613.06345	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.07018

226.9

[M+Na]+

636.05212

225.7

[M-H]-

612.05562

228.8

[M+NH4]+

631.09672

225.4

[M+K]+

652.02606

224.5

[M+H-H2O]+

596.06016

209.5

[M+HCOO]-

658.06110

231.6

[M+CH3COO]-

672.07675

228.6

[M+Na-2H]-

634.03757

216.3

[M]+

613.06235

224.3

[M]-

613.06345

224.3

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

Schembl6710904

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe