PubChemLite - N-(4-chlorobenzyl)-2-(hydroxymethyl)-8-(4-morpholinylmethyl)-6-oxo-6h-pyrrolo[3,2,1-ij]quinoline-5-carboxamide (C25H24ClN3O4)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C4C(=C2)C(=O)C(=CN4C(=C3)CO)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C25H24ClN3O4/c26-19-3-1-16(2-4-19)12-27-25(32)22-14-29-20(15-30)11-18-9-17(10-21(23(18)29)24(22)31)13-28-5-7-33-8-6-28/h1-4,9-11,14,30H,5-8,12-13,15H2,(H,27,32)

InChIKey

DFAMHCVKRRSQFF-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-(hydroxymethyl)-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]+	466.15282	210.8
[M+Na]+	488.13476	218.6
[M-H]-	464.13826	218.4
[M+NH4]+	483.17936	218.6
[M+K]+	504.10870	212.2
[M+H-H2O]+	448.14280	200.3
[M+HCOO]-	510.14374	221.1
[M+CH3COO]-	524.15939	218.5
[M+Na-2H]-	486.12021	211.6
[M]+	465.14499	215.7
[M]-	465.14609	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.15282

210.8

[M+Na]+

488.13476

218.6

[M-H]-

464.13826

218.4

[M+NH4]+

483.17936

218.6

[M+K]+

504.10870

212.2

[M+H-H2O]+

448.14280

200.3

[M+HCOO]-

510.14374

221.1

[M+CH3COO]-

524.15939

218.5

[M+Na-2H]-

486.12021

211.6

[M]+

465.14499

215.7

[M]-

465.14609

215.7

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-(hydroxymethyl)-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

Patent stripe