PubChemLite - Schembl6698912 (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=C5CO

InChI

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

InChIKey

OIACQZKDJDLRPW-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-[2-(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.

Schembl6698912

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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