PubChemLite - Schembl6790003 (C28H31ClN4O3)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=CC(=CC(=C21)C#CCN(C)C)CN3CCOCC3)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C28H31ClN4O3/c1-31(2)10-4-5-22-15-21(18-33-11-13-36-14-12-33)16-24-26(22)32(3)19-25(27(24)34)28(35)30-17-20-6-8-23(29)9-7-20/h6-9,15-16,19H,10-14,17-18H2,1-3H3,(H,30,35)

InChIKey

SMOWTBSZIOTETF-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-8-[3-(dimethylamino)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]+	507.21575	225.7
[M+Na]+	529.19769	233.3
[M-H]-	505.20119	229.9
[M+NH4]+	524.24229	228.5
[M+K]+	545.17163	224.2
[M+H-H2O]+	489.20573	207.5
[M+HCOO]-	551.20667	230.7
[M+CH3COO]-	565.22232	250.7
[M+Na-2H]-	527.18314	222.4
[M]+	506.20792	222.1
[M]-	506.20902	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.21575

225.7

[M+Na]+

529.19769

233.3

[M-H]-

505.20119

229.9

[M+NH4]+

524.24229

228.5

[M+K]+

545.17163

224.2

[M+H-H2O]+

489.20573

207.5

[M+HCOO]-

551.20667

230.7

[M+CH3COO]-

565.22232

250.7

[M+Na-2H]-

527.18314

222.4

[M]+

506.20792

222.1

[M]-

506.20902

222.1

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

Schembl6790003

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe