PubChemLite - Schembl6702835 (C32H36ClN3O6)

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=C(C=C4)O)O

InChI

InChI=1S/C32H36ClN3O6/c1-35(21-30(38)24-6-10-26(37)11-7-24)19-23-5-12-29-27(17-23)31(39)28(20-36(29)13-14-42-16-15-41-2)32(40)34-18-22-3-8-25(33)9-4-22/h3-12,17,20,30,37-38H,13-16,18-19,21H2,1-2H3,(H,34,40)

InChIKey

QKDBRFKMQIQEBD-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-6-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-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]+	594.23653	241.8
[M+Na]+	616.21847	244.7
[M-H]-	592.22197	248.7
[M+NH4]+	611.26307	243.2
[M+K]+	632.19241	240.1
[M+H-H2O]+	576.22651	229.8
[M+HCOO]-	638.22745	253.7
[M+CH3COO]-	652.24310	263.1
[M+Na-2H]-	614.20392	239.8
[M]+	593.22870	250.2
[M]-	593.22980	250.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

594.23653

241.8

[M+Na]+

616.21847

244.7

[M-H]-

592.22197

248.7

[M+NH4]+

611.26307

243.2

[M+K]+

632.19241

240.1

[M+H-H2O]+

576.22651

229.8

[M+HCOO]-

638.22745

253.7

[M+CH3COO]-

652.24310

263.1

[M+Na-2H]-

614.20392

239.8

[M]+

593.22870

250.2

[M]-

593.22980

250.2

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

Schembl6702835

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe