PubChemLite - Schembl6697351 (C28H35ClN4O5)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)NCC4=CC=C(C=C4)Cl)CCN(CCO)CCO

InChI

InChI=1S/C28H35ClN4O5/c29-23-4-1-21(2-5-23)18-30-28(37)25-20-33(8-7-31(9-13-34)10-14-35)26-6-3-22(17-24(26)27(25)36)19-32-11-15-38-16-12-32/h1-6,17,20,34-35H,7-16,18-19H2,(H,30,37)

InChIKey

DRDQEYGMSDBTAT-UHFFFAOYSA-N

Compound name

1-[2-[bis(2-hydroxyethyl)amino]ethyl]-N-[(4-chlorophenyl)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]+	543.23688	230.2
[M+Na]+	565.21882	232.2
[M-H]-	541.22232	235.6
[M+NH4]+	560.26342	230.9
[M+K]+	581.19276	227.3
[M+H-H2O]+	525.22686	217.8
[M+HCOO]-	587.22780	237.9
[M+CH3COO]-	601.24345	251.8
[M+Na-2H]-	563.20427	229.4
[M]+	542.22905	233.1
[M]-	542.23015	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.23688

230.2

[M+Na]+

565.21882

232.2

[M-H]-

541.22232

235.6

[M+NH4]+

560.26342

230.9

[M+K]+

581.19276

227.3

[M+H-H2O]+

525.22686

217.8

[M+HCOO]-

587.22780

237.9

[M+CH3COO]-

601.24345

251.8

[M+Na-2H]-

563.20427

229.4

[M]+

542.22905

233.1

[M]-

542.23015

233.1

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

Schembl6697351

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe