PubChemLite - Schembl6698313 (C32H32Cl2N4O4)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C4C(=C2)OC(CN4C=C(C3=O)C(=O)NCC5=CC=C(C=C5)Cl)CNCC6=CC=C(C=C6)Cl

InChI

InChI=1S/C32H32Cl2N4O4/c33-24-5-1-21(2-6-24)15-35-17-26-19-38-20-28(32(40)36-16-22-3-7-25(34)8-4-22)31(39)27-13-23(14-29(42-26)30(27)38)18-37-9-11-41-12-10-37/h1-8,13-14,20,26,35H,9-12,15-19H2,(H,36,40)

InChIKey

GUSMAOMCOLXLBJ-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-3-[[(4-chlorophenyl)methylamino]methyl]-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-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]+	607.18733	245.9
[M+Na]+	629.16927	249.5
[M-H]-	605.17277	254.7
[M+NH4]+	624.21387	244.7
[M+K]+	645.14321	244.2
[M+H-H2O]+	589.17731	231.2
[M+HCOO]-	651.17825	246.1
[M+CH3COO]-	665.19390	248.9
[M+Na-2H]-	627.15472	245.1
[M]+	606.17950	249.0
[M]-	606.18060	249.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.18733

245.9

[M+Na]+

629.16927

249.5

[M-H]-

605.17277

254.7

[M+NH4]+

624.21387

244.7

[M+K]+

645.14321

244.2

[M+H-H2O]+

589.17731

231.2

[M+HCOO]-

651.17825

246.1

[M+CH3COO]-

665.19390

248.9

[M+Na-2H]-

627.15472

245.1

[M]+

606.17950

249.0

[M]-

606.18060

249.0

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

Schembl6698313

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe