PubChemLite - Schembl6795878 (C32H38ClN5O4)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=CC(=CC(=C21)C#CCN3CCN(CC3)CCO)CN4CCOCC4)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C32H38ClN5O4/c1-35-23-29(32(41)34-21-24-4-6-27(33)7-5-24)31(40)28-20-25(22-38-14-17-42-18-15-38)19-26(30(28)35)3-2-8-36-9-11-37(12-10-36)13-16-39/h4-7,19-20,23,39H,8-18,21-22H2,1H3,(H,34,41)

InChIKey

UPTHOHQEWDJKIE-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-8-[3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-1-ynyl]-1-methyl-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]+	592.26848	239.1
[M+Na]+	614.25042	243.6
[M-H]-	590.25392	239.4
[M+NH4]+	609.29502	234.3
[M+K]+	630.22436	232.5
[M+H-H2O]+	574.25846	218.1
[M+HCOO]-	636.25940	234.8
[M+CH3COO]-	650.27505	238.9
[M+Na-2H]-	612.23587	232.9
[M]+	591.26065	230.5
[M]-	591.26175	230.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.26848

239.1

[M+Na]+

614.25042

243.6

[M-H]-

590.25392

239.4

[M+NH4]+

609.29502

234.3

[M+K]+

630.22436

232.5

[M+H-H2O]+

574.25846

218.1

[M+HCOO]-

636.25940

234.8

[M+CH3COO]-

650.27505

238.9

[M+Na-2H]-

612.23587

232.9

[M]+

591.26065

230.5

[M]-

591.26175

230.5

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

Schembl6795878

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe