PubChemLite - Ku-0060648 (C33H34N4O4S)

Structural Information

Molecular Formula

SMILES

CCN1CCN(CC1)CC(=O)NC2=C3C4=CC=CC=C4SC3=C(C=C2)C5=CC=CC6=C5OC(=CC6=O)N7CCOCC7

InChI

InChI=1S/C33H34N4O4S/c1-2-35-12-14-36(15-13-35)21-29(39)34-26-11-10-23(33-31(26)25-6-3-4-9-28(25)42-33)22-7-5-8-24-27(38)20-30(41-32(22)24)37-16-18-40-19-17-37/h3-11,20H,2,12-19,21H2,1H3,(H,34,39)

InChIKey

AATCBLYHOUOCTO-UHFFFAOYSA-N

Compound name

2-(4-ethylpiperazin-1-yl)-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide

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]+	583.23738	235.2
[M+Na]+	605.21932	240.8
[M-H]-	581.22282	246.3
[M+NH4]+	600.26392	235.8
[M+K]+	621.19326	235.5
[M+H-H2O]+	565.22736	222.7
[M+HCOO]-	627.22830	240.2
[M+CH3COO]-	641.24395	239.9
[M+Na-2H]-	603.20477	233.8
[M]+	582.22955	236.8
[M]-	582.23065	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.23738

235.2

[M+Na]+

605.21932

240.8

[M-H]-

581.22282

246.3

[M+NH4]+

600.26392

235.8

[M+K]+

621.19326

235.5

[M+H-H2O]+

565.22736

222.7

[M+HCOO]-

627.22830

240.2

[M+CH3COO]-

641.24395

239.9

[M+Na-2H]-

603.20477

233.8

[M]+

582.22955

236.8

[M]-

582.23065

236.8

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

Ku-0060648

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe