PubChemLite - 1-[3-(5-hydroxy-pent-1-ynyl)-phenyl]-6-morpholin-4-ylmethyl-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid 4-chloro-benzylamide (C33H32ClN3O4)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)NCC4=CC=C(C=C4)Cl)C5=CC=CC(=C5)C#CCCCO

InChI

InChI=1S/C33H32ClN3O4/c34-27-11-8-25(9-12-27)21-35-33(40)30-23-37(28-7-4-6-24(19-28)5-2-1-3-16-38)31-13-10-26(20-29(31)32(30)39)22-36-14-17-41-18-15-36/h4,6-13,19-20,23,38H,1,3,14-18,21-22H2,(H,35,40)

InChIKey

AAGAZIBOQONFMU-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-[3-(5-hydroxypent-1-ynyl)phenyl]-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]+	570.21538	240.9
[M+Na]+	592.19732	247.9
[M-H]-	568.20082	244.5
[M+NH4]+	587.24192	239.6
[M+K]+	608.17126	235.8
[M+H-H2O]+	552.20536	221.4
[M+HCOO]-	614.20630	242.7
[M+CH3COO]-	628.22195	242.7
[M+Na-2H]-	590.18277	236.9
[M]+	569.20755	235.3
[M]-	569.20865	235.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.21538

240.9

[M+Na]+

592.19732

247.9

[M-H]-

568.20082

244.5

[M+NH4]+

587.24192

239.6

[M+K]+

608.17126

235.8

[M+H-H2O]+

552.20536

221.4

[M+HCOO]-

614.20630

242.7

[M+CH3COO]-

628.22195

242.7

[M+Na-2H]-

590.18277

236.9

[M]+

569.20755

235.3

[M]-

569.20865

235.3

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

1-[3-(5-hydroxy-pent-1-ynyl)-phenyl]-6-morpholin-4-ylmethyl-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid 4-chloro-benzylamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe