PubChemLite - Schembl6693197 (C26H30ClN3O5)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)NCC4=CC=C(C=C4)Cl)CCOCCO

InChI

InChI=1S/C26H30ClN3O5/c27-21-4-1-19(2-5-21)16-28-26(33)23-18-30(9-13-35-14-10-31)24-6-3-20(15-22(24)25(23)32)17-29-7-11-34-12-8-29/h1-6,15,18,31H,7-14,16-17H2,(H,28,33)

InChIKey

KQVAYHWIUUGEGY-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-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]+	500.19468	219.8
[M+Na]+	522.17662	223.9
[M-H]-	498.18012	225.5
[M+NH4]+	517.22122	222.6
[M+K]+	538.15056	218.4
[M+H-H2O]+	482.18466	207.5
[M+HCOO]-	544.18560	228.0
[M+CH3COO]-	558.20125	239.7
[M+Na-2H]-	520.16207	220.0
[M]+	499.18685	223.0
[M]-	499.18795	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.19468

219.8

[M+Na]+

522.17662

223.9

[M-H]-

498.18012

225.5

[M+NH4]+

517.22122

222.6

[M+K]+

538.15056

218.4

[M+H-H2O]+

482.18466

207.5

[M+HCOO]-

544.18560

228.0

[M+CH3COO]-

558.20125

239.7

[M+Na-2H]-

520.16207

220.0

[M]+

499.18685

223.0

[M]-

499.18795

223.0

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

Schembl6693197

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe