PubChemLite - 1-(2-(2-((7-chloroquinolin-4-yl)amino)ethyl-methylamino)ethylamino)-4-methylthioxanthen-9-one (C28H27ClN4OS)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=C(C=C1)NCCN(C)CCNC3=C4C=CC(=CC4=NC=C3)Cl)C(=O)C5=CC=CC=C5S2

InChI

InChI=1S/C28H27ClN4OS/c1-18-7-10-23(26-27(34)21-5-3-4-6-25(21)35-28(18)26)32-14-16-33(2)15-13-31-22-11-12-30-24-17-19(29)8-9-20(22)24/h3-12,17,32H,13-16H2,1-2H3,(H,30,31)

InChIKey

HXUYKEGAEIYPKY-UHFFFAOYSA-N

Compound name

1-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethylamino]-4-methylthioxanthen-9-one

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]+	503.16670	216.0
[M+Na]+	525.14864	224.7
[M-H]-	501.15214	224.3
[M+NH4]+	520.19324	225.6
[M+K]+	541.12258	216.1
[M+H-H2O]+	485.15668	205.4
[M+HCOO]-	547.15762	228.6
[M+CH3COO]-	561.17327	223.9
[M+Na-2H]-	523.13409	222.2
[M]+	502.15887	224.7
[M]-	502.15997	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.16670

216.0

[M+Na]+

525.14864

224.7

[M-H]-

501.15214

224.3

[M+NH4]+

520.19324

225.6

[M+K]+

541.12258

216.1

[M+H-H2O]+

485.15668

205.4

[M+HCOO]-

547.15762

228.6

[M+CH3COO]-

561.17327

223.9

[M+Na-2H]-

523.13409

222.2

[M]+

502.15887

224.7

[M]-

502.15997

224.7

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

1-(2-(2-((7-chloroquinolin-4-yl)amino)ethyl-methylamino)ethylamino)-4-methylthioxanthen-9-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe