PubChemLite - Schembl6695736 (C29H27Cl2N3O4)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)NCC4=CC=C(C=C4)Cl)COC5=CC=C(C=C5)Cl

InChI

InChI=1S/C29H27Cl2N3O4/c30-22-4-1-20(2-5-22)16-32-29(36)26-18-34(19-38-24-8-6-23(31)7-9-24)27-10-3-21(15-25(27)28(26)35)17-33-11-13-37-14-12-33/h1-10,15,18H,11-14,16-17,19H2,(H,32,36)

InChIKey

UVTROBTZQRCZMA-UHFFFAOYSA-N

Compound name

1-[(4-chlorophenoxy)methyl]-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]+	552.14518	231.2
[M+Na]+	574.12712	237.0
[M-H]-	550.13062	240.3
[M+NH4]+	569.17172	232.8
[M+K]+	590.10106	230.3
[M+H-H2O]+	534.13516	217.4
[M+HCOO]-	596.13610	235.6
[M+CH3COO]-	610.15175	236.3
[M+Na-2H]-	572.11257	230.5
[M]+	551.13735	235.0
[M]-	551.13845	235.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.14518

231.2

[M+Na]+

574.12712

237.0

[M-H]-

550.13062

240.3

[M+NH4]+

569.17172

232.8

[M+K]+

590.10106

230.3

[M+H-H2O]+

534.13516

217.4

[M+HCOO]-

596.13610

235.6

[M+CH3COO]-

610.15175

236.3

[M+Na-2H]-

572.11257

230.5

[M]+

551.13735

235.0

[M]-

551.13845

235.0

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

Schembl6695736

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe