PubChemLite - Schembl6695944 (C29H30ClN3O5)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=C1C=CC(=C2)CN(C)CC(C3=CC(=C(C=C3)O)OC)O)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C29H30ClN3O5/c1-32(17-26(35)20-7-11-25(34)27(13-20)38-3)15-19-6-10-24-22(12-19)28(36)23(16-33(24)2)29(37)31-14-18-4-8-21(30)9-5-18/h4-13,16,26,34-35H,14-15,17H2,1-3H3,(H,31,37)

InChIKey

XZMDQAJCIVVAJK-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-6-[[[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-methylamino]methyl]-1-methyl-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]+	536.19468	228.4
[M+Na]+	558.17662	234.0
[M-H]-	534.18012	236.3
[M+NH4]+	553.22122	232.7
[M+K]+	574.15056	229.0
[M+H-H2O]+	518.18466	217.4
[M+HCOO]-	580.18560	241.2
[M+CH3COO]-	594.20125	254.0
[M+Na-2H]-	556.16207	226.7
[M]+	535.18685	235.1
[M]-	535.18795	235.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.19468

228.4

[M+Na]+

558.17662

234.0

[M-H]-

534.18012

236.3

[M+NH4]+

553.22122

232.7

[M+K]+

574.15056

229.0

[M+H-H2O]+

518.18466

217.4

[M+HCOO]-

580.18560

241.2

[M+CH3COO]-

594.20125

254.0

[M+Na-2H]-

556.16207

226.7

[M]+

535.18685

235.1

[M]-

535.18795

235.1

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

Schembl6695944

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe