PubChemLite - Schembl6697639 (C31H32ClN3O3)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC=C(C=C1)N2C=C(C(=O)C3=C2C=CC(=C3)CN4CCOCC4)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C31H32ClN3O3/c1-21(2)24-6-10-26(11-7-24)35-20-28(31(37)33-18-22-3-8-25(32)9-4-22)30(36)27-17-23(5-12-29(27)35)19-34-13-15-38-16-14-34/h3-12,17,20-21H,13-16,18-19H2,1-2H3,(H,33,37)

InChIKey

ONXMWOYNKLLOQY-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(4-propan-2-ylphenyl)quinoline-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]+	530.22048	232.9
[M+Na]+	552.20242	237.3
[M-H]-	528.20592	242.5
[M+NH4]+	547.24702	234.6
[M+K]+	568.17636	230.4
[M+H-H2O]+	512.21046	218.8
[M+HCOO]-	574.21140	240.3
[M+CH3COO]-	588.22705	237.9
[M+Na-2H]-	550.18787	230.6
[M]+	529.21265	233.7
[M]-	529.21375	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.22048

232.9

[M+Na]+

552.20242

237.3

[M-H]-

528.20592

242.5

[M+NH4]+

547.24702

234.6

[M+K]+

568.17636

230.4

[M+H-H2O]+

512.21046

218.8

[M+HCOO]-

574.21140

240.3

[M+CH3COO]-

588.22705

237.9

[M+Na-2H]-

550.18787

230.6

[M]+

529.21265

233.7

[M]-

529.21375

233.7

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

Schembl6697639

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe