PubChemLite - Schembl6699126 (C26H30ClN3O5)

Structural Information

Molecular Formula

SMILES

COCCOCN1C=C(C(=O)C2=C1C=CC(=C2)CN3CCOCC3)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C26H30ClN3O5/c1-33-12-13-35-18-30-17-23(26(32)28-15-19-2-5-21(27)6-3-19)25(31)22-14-20(4-7-24(22)30)16-29-8-10-34-11-9-29/h2-7,14,17H,8-13,15-16,18H2,1H3,(H,28,32)

InChIKey

IXXDVZDGSJCGDS-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-(2-methoxyethoxymethyl)-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	220.5
[M+Na]+	522.17662	225.0
[M-H]-	498.18012	227.4
[M+NH4]+	517.22122	223.9
[M+K]+	538.15056	220.2
[M+H-H2O]+	482.18466	207.7
[M+HCOO]-	544.18560	230.1
[M+CH3COO]-	558.20125	241.8
[M+Na-2H]-	520.16207	220.8
[M]+	499.18685	225.3
[M]-	499.18795	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.19468

220.5

[M+Na]+

522.17662

225.0

[M-H]-

498.18012

227.4

[M+NH4]+

517.22122

223.9

[M+K]+

538.15056

220.2

[M+H-H2O]+

482.18466

207.7

[M+HCOO]-

544.18560

230.1

[M+CH3COO]-

558.20125

241.8

[M+Na-2H]-

520.16207

220.8

[M]+

499.18685

225.3

[M]-

499.18795

225.3

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

Schembl6699126

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe