PubChemLite - Schembl6693229 (C29H36ClN3O6)

Structural Information

Molecular Formula

SMILES

COCCOCCOCCN1C=C(C(=O)C2=C1C=CC(=C2)CN3CCOCC3)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C29H36ClN3O6/c1-36-14-15-39-17-16-38-13-10-33-21-26(29(35)31-19-22-2-5-24(30)6-3-22)28(34)25-18-23(4-7-27(25)33)20-32-8-11-37-12-9-32/h2-7,18,21H,8-17,19-20H2,1H3,(H,31,35)

InChIKey

QKVYOXRVQPTNTM-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-[2-[2-(2-methoxyethoxy)ethoxy]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]+	558.23653	234.7
[M+Na]+	580.21847	237.4
[M-H]-	556.22197	241.0
[M+NH4]+	575.26307	235.5
[M+K]+	596.19241	233.0
[M+H-H2O]+	540.22651	221.1
[M+HCOO]-	602.22745	243.4
[M+CH3COO]-	616.24310	252.4
[M+Na-2H]-	578.20392	233.9
[M]+	557.22870	241.7
[M]-	557.22980	241.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.23653

234.7

[M+Na]+

580.21847

237.4

[M-H]-

556.22197

241.0

[M+NH4]+

575.26307

235.5

[M+K]+

596.19241

233.0

[M+H-H2O]+

540.22651

221.1

[M+HCOO]-

602.22745

243.4

[M+CH3COO]-

616.24310

252.4

[M+Na-2H]-

578.20392

233.9

[M]+

557.22870

241.7

[M]-

557.22980

241.7

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

Schembl6693229

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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