PubChemLite - (4-hydroxy-6-iodo-2-methyl(3-quinolyl))-n-{2-[(4-hydroxy-6-iodo-2-methyl(3-quinolyl))carbonylamino]phenyl}carboxamide (C28H20I2N4O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C2=C(N1)C=CC(=C2)I)C(=O)NC3=CC=CC=C3NC(=O)C4=C(NC5=C(C4=O)C=C(C=C5)I)C

InChI

InChI=1S/C28H20I2N4O4/c1-13-23(25(35)17-11-15(29)7-9-19(17)31-13)27(37)33-21-5-3-4-6-22(21)34-28(38)24-14(2)32-20-10-8-16(30)12-18(20)26(24)36/h3-12H,1-2H3,(H,31,35)(H,32,36)(H,33,37)(H,34,38)

InChIKey

DBWIIBONTYHDFJ-UHFFFAOYSA-N

Compound name

6-iodo-N-[2-[(6-iodo-2-methyl-4-oxo-1H-quinoline-3-carbonyl)amino]phenyl]-2-methyl-4-oxo-1H-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]+	730.96468	236.8
[M+Na]+	752.94662	230.3
[M-H]-	728.95012	230.3
[M+NH4]+	747.99122	231.8
[M+K]+	768.92056	235.1
[M+H-H2O]+	712.95466	219.1
[M+HCOO]-	774.95560	241.4
[M+CH3COO]-	788.97125	233.8
[M+Na-2H]-	750.93207	221.7
[M]+	729.95685	231.6
[M]-	729.95795	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

730.96468

236.8

[M+Na]+

752.94662

230.3

[M-H]-

728.95012

230.3

[M+NH4]+

747.99122

231.8

[M+K]+

768.92056

235.1

[M+H-H2O]+

712.95466

219.1

[M+HCOO]-

774.95560

241.4

[M+CH3COO]-

788.97125

233.8

[M+Na-2H]-

750.93207

221.7

[M]+

729.95685

231.6

[M]-

729.95795

231.6

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

(4-hydroxy-6-iodo-2-methyl(3-quinolyl))-n-{2-[(4-hydroxy-6-iodo-2-methyl(3-quinolyl))carbonylamino]phenyl}carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe