PubChemLite - Schembl6703075 (C29H28ClN3O4)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1)N2C=C(C(=O)C3=C2C=CC(=C3)CN4CCOCC4)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C29H28ClN3O4/c1-36-24-4-2-3-23(16-24)33-19-26(29(35)31-17-20-5-8-22(30)9-6-20)28(34)25-15-21(7-10-27(25)33)18-32-11-13-37-14-12-32/h2-10,15-16,19H,11-14,17-18H2,1H3,(H,31,35)

InChIKey

YRYYJUMVIXMQDX-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-(3-methoxyphenyl)-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	227.4
[M+Na]+	540.16602	232.8
[M-H]-	516.16952	237.4
[M+NH4]+	535.21062	229.6
[M+K]+	556.13996	226.6
[M+H-H2O]+	500.17406	213.2
[M+HCOO]-	562.17500	236.6
[M+CH3COO]-	576.19065	233.2
[M+Na-2H]-	538.15147	227.3
[M]+	517.17625	229.4
[M]-	517.17735	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.18408

227.4

[M+Na]+

540.16602

232.8

[M-H]-

516.16952

237.4

[M+NH4]+

535.21062

229.6

[M+K]+

556.13996

226.6

[M+H-H2O]+

500.17406

213.2

[M+HCOO]-

562.17500

236.6

[M+CH3COO]-

576.19065

233.2

[M+Na-2H]-

538.15147

227.3

[M]+

517.17625

229.4

[M]-

517.17735

229.4

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

Schembl6703075

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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