PubChemLite - Schembl6668377 (C29H27Cl2N3O3S)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)NCC4=CC=C(C=C4)Cl)CSC5=CC=C(C=C5)Cl

InChI

InChI=1S/C29H27Cl2N3O3S/c30-22-4-1-20(2-5-22)16-32-29(36)26-18-34(19-38-24-8-6-23(31)7-9-24)27-10-3-21(15-25(27)28(26)35)17-33-11-13-37-14-12-33/h1-10,15,18H,11-14,16-17,19H2,(H,32,36)

InChIKey

LZDLUDFGSBCNHD-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-[(4-chlorophenyl)sulfanylmethyl]-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]+	568.12228	230.8
[M+Na]+	590.10422	237.0
[M-H]-	566.10772	240.1
[M+NH4]+	585.14882	232.9
[M+K]+	606.07816	229.4
[M+H-H2O]+	550.11226	218.9
[M+HCOO]-	612.11320	231.2
[M+CH3COO]-	626.12885	235.9
[M+Na-2H]-	588.08967	229.3
[M]+	567.11445	235.6
[M]-	567.11555	235.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.12228

230.8

[M+Na]+

590.10422

237.0

[M-H]-

566.10772

240.1

[M+NH4]+

585.14882

232.9

[M+K]+

606.07816

229.4

[M+H-H2O]+

550.11226

218.9

[M+HCOO]-

612.11320

231.2

[M+CH3COO]-

626.12885

235.9

[M+Na-2H]-

588.08967

229.3

[M]+

567.11445

235.6

[M]-

567.11555

235.6

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

Schembl6668377

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe