PubChemLite - Schembl6667505 (C29H28ClN3O5S)

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=CC=C5

InChI

InChI=1S/C29H28ClN3O5S/c30-23-9-6-21(7-10-23)17-31-29(35)26-19-33(20-39(36,37)24-4-2-1-3-5-24)27-11-8-22(16-25(27)28(26)34)18-32-12-14-38-15-13-32/h1-11,16,19H,12-15,17-18,20H2,(H,31,35)

InChIKey

IPLKNCCTQHHZCQ-UHFFFAOYSA-N

Compound name

1-(benzenesulfonylmethyl)-N-[(4-chlorophenyl)methyl]-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]+	566.15108	231.8
[M+Na]+	588.13302	236.9
[M-H]-	564.13652	241.8
[M+NH4]+	583.17762	232.5
[M+K]+	604.10696	230.8
[M+H-H2O]+	548.14106	219.6
[M+HCOO]-	610.14200	236.0
[M+CH3COO]-	624.15765	236.9
[M+Na-2H]-	586.11847	233.4
[M]+	565.14325	235.3
[M]-	565.14435	235.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.15108

231.8

[M+Na]+

588.13302

236.9

[M-H]-

564.13652

241.8

[M+NH4]+

583.17762

232.5

[M+K]+

604.10696

230.8

[M+H-H2O]+

548.14106

219.6

[M+HCOO]-

610.14200

236.0

[M+CH3COO]-

624.15765

236.9

[M+Na-2H]-

586.11847

233.4

[M]+

565.14325

235.3

[M]-

565.14435

235.3

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

Schembl6667505

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe