PubChemLite - Schembl6698032 (C29H28ClN3O4)

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)CO

InChI

InChI=1S/C29H28ClN3O4/c30-23-7-4-20(5-8-23)16-31-29(36)26-18-33(24-3-1-2-22(14-24)19-34)27-9-6-21(15-25(27)28(26)35)17-32-10-12-37-13-11-32/h1-9,14-15,18,34H,10-13,16-17,19H2,(H,31,36)

InChIKey

YNUAHISBIJUHMY-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-[3-(hydroxymethyl)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]+	518.18408	226.5
[M+Na]+	540.16602	231.5
[M-H]-	516.16952	235.3
[M+NH4]+	535.21062	228.1
[M+K]+	556.13996	224.6
[M+H-H2O]+	500.17406	212.8
[M+HCOO]-	562.17500	234.4
[M+CH3COO]-	576.19065	231.7
[M+Na-2H]-	538.15147	226.2
[M]+	517.17625	226.9
[M]-	517.17735	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.18408

226.5

[M+Na]+

540.16602

231.5

[M-H]-

516.16952

235.3

[M+NH4]+

535.21062

228.1

[M+K]+

556.13996

224.6

[M+H-H2O]+

500.17406

212.8

[M+HCOO]-

562.17500

234.4

[M+CH3COO]-

576.19065

231.7

[M+Na-2H]-

538.15147

226.2

[M]+

517.17625

226.9

[M]-

517.17735

226.9

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

Schembl6698032

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe