PubChemLite - Schembl6696101 (C32H36ClN3O5)

Structural Information

Molecular Formula

SMILES

CN(CC1=CC2=C(C=C1)N(C=C(C2=O)C(=O)NCC3=CC=C(C=C3)Cl)CCOCCOC)CC(C4=CC=CC=C4)O

InChI

InChI=1S/C32H36ClN3O5/c1-35(22-30(37)25-6-4-3-5-7-25)20-24-10-13-29-27(18-24)31(38)28(21-36(29)14-15-41-17-16-40-2)32(39)34-19-23-8-11-26(33)12-9-23/h3-13,18,21,30,37H,14-17,19-20,22H2,1-2H3,(H,34,39)

InChIKey

ZKLUNSYEHVDPGW-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-6-[[(2-hydroxy-2-phenylethyl)-methylamino]methyl]-1-[2-(2-methoxyethoxy)ethyl]-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]+	578.24168	240.2
[M+Na]+	600.22362	243.0
[M-H]-	576.22712	247.9
[M+NH4]+	595.26822	242.7
[M+K]+	616.19756	237.8
[M+H-H2O]+	560.23166	227.7
[M+HCOO]-	622.23260	253.4
[M+CH3COO]-	636.24825	261.5
[M+Na-2H]-	598.20907	238.8
[M]+	577.23385	248.5
[M]-	577.23495	248.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.24168

240.2

[M+Na]+

600.22362

243.0

[M-H]-

576.22712

247.9

[M+NH4]+

595.26822

242.7

[M+K]+

616.19756

237.8

[M+H-H2O]+

560.23166

227.7

[M+HCOO]-

622.23260

253.4

[M+CH3COO]-

636.24825

261.5

[M+Na-2H]-

598.20907

238.8

[M]+

577.23385

248.5

[M]-

577.23495

248.5

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

Schembl6696101

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe