PubChemLite - Schembl6694716 (C31H28ClN3O4)

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)C#CCO

InChI

InChI=1S/C31H28ClN3O4/c32-25-9-6-23(7-10-25)19-33-31(38)28-21-35(26-5-1-3-22(17-26)4-2-14-36)29-11-8-24(18-27(29)30(28)37)20-34-12-15-39-16-13-34/h1,3,5-11,17-18,21,36H,12-16,19-20H2,(H,33,38)

InChIKey

NXXDYCNPCDJCEX-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-[3-(3-hydroxyprop-1-ynyl)phenyl]-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]+	542.18408	234.0
[M+Na]+	564.16602	241.8
[M-H]-	540.16952	238.0
[M+NH4]+	559.21062	233.8
[M+K]+	580.13996	230.0
[M+H-H2O]+	524.17406	214.8
[M+HCOO]-	586.17500	236.4
[M+CH3COO]-	600.19065	236.6
[M+Na-2H]-	562.15147	230.8
[M]+	541.17625	227.9
[M]-	541.17735	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.18408

234.0

[M+Na]+

564.16602

241.8

[M-H]-

540.16952

238.0

[M+NH4]+

559.21062

233.8

[M+K]+

580.13996

230.0

[M+H-H2O]+

524.17406

214.8

[M+HCOO]-

586.17500

236.4

[M+CH3COO]-

600.19065

236.6

[M+Na-2H]-

562.15147

230.8

[M]+

541.17625

227.9

[M]-

541.17735

227.9

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

Schembl6694716

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe