PubChemLite - N-(4-chlorobenzyl)-2-(methoxymethyl)-8-(4-morpholinylmethyl)-6-oxo-6h-pyrrolo[3,2,1-ij]quinoline-5-carboxamide (C26H26ClN3O4)

Structural Information

Molecular Formula

SMILES

COCC1=CC2=C3N1C=C(C(=O)C3=CC(=C2)CN4CCOCC4)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C26H26ClN3O4/c1-33-16-21-12-19-10-18(14-29-6-8-34-9-7-29)11-22-24(19)30(21)15-23(25(22)31)26(32)28-13-17-2-4-20(27)5-3-17/h2-5,10-12,15H,6-9,13-14,16H2,1H3,(H,28,32)

InChIKey

HRKZFLDPZYQVHH-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-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]+	480.16848	216.0
[M+Na]+	502.15042	223.6
[M-H]-	478.15392	224.5
[M+NH4]+	497.19502	223.8
[M+K]+	518.12436	217.8
[M+H-H2O]+	462.15846	204.7
[M+HCOO]-	524.15940	227.3
[M+CH3COO]-	538.17505	223.8
[M+Na-2H]-	500.13587	216.4
[M]+	479.16065	222.7
[M]-	479.16175	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.16848

216.0

[M+Na]+

502.15042

223.6

[M-H]-

478.15392

224.5

[M+NH4]+

497.19502

223.8

[M+K]+

518.12436

217.8

[M+H-H2O]+

462.15846

204.7

[M+HCOO]-

524.15940

227.3

[M+CH3COO]-

538.17505

223.8

[M+Na-2H]-

500.13587

216.4

[M]+

479.16065

222.7

[M]-

479.16175

222.7

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

N-(4-chlorobenzyl)-2-(methoxymethyl)-8-(4-morpholinylmethyl)-6-oxo-6h-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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