PubChemLite - Schembl6671311 (C29H27Cl2N3O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H27Cl2N3O5S/c30-22-4-1-20(2-5-22)16-32-29(36)26-18-34(19-40(37,38)24-8-6-23(31)7-9-24)27-10-3-21(15-25(27)28(26)35)17-33-11-13-39-14-12-33/h1-10,15,18H,11-14,16-17,19H2,(H,32,36)

InChIKey

JZAJVNBRZOJIJP-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-[(4-chlorophenyl)sulfonylmethyl]-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]+	600.11214	236.1
[M+Na]+	622.09408	242.2
[M-H]-	598.09758	245.9
[M+NH4]+	617.13868	236.5
[M+K]+	638.06802	236.1
[M+H-H2O]+	582.10212	224.6
[M+HCOO]-	644.10306	235.5
[M+CH3COO]-	658.11871	240.9
[M+Na-2H]-	620.07953	236.5
[M]+	599.10431	241.7
[M]-	599.10541	241.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

600.11214

236.1

[M+Na]+

622.09408

242.2

[M-H]-

598.09758

245.9

[M+NH4]+

617.13868

236.5

[M+K]+

638.06802

236.1

[M+H-H2O]+

582.10212

224.6

[M+HCOO]-

644.10306

235.5

[M+CH3COO]-

658.11871

240.9

[M+Na-2H]-

620.07953

236.5

[M]+

599.10431

241.7

[M]-

599.10541

241.7

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

Schembl6671311

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe