PubChemLite - N-(4-chlorobenzyl)-2-[(dimethylamino)methyl]-8-(4-morpholinylmethyl)-6-oxo-6h-pyrrolo[3,2,1-ij]quinoline-5-carboxamide (C27H29ClN4O3)

Structural Information

Molecular Formula

SMILES

CN(C)CC1=CC2=C3N1C=C(C(=O)C3=CC(=C2)CN4CCOCC4)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C27H29ClN4O3/c1-30(2)16-22-13-20-11-19(15-31-7-9-35-10-8-31)12-23-25(20)32(22)17-24(26(23)33)27(34)29-14-18-3-5-21(28)6-4-18/h3-6,11-13,17H,7-10,14-16H2,1-2H3,(H,29,34)

InChIKey

GDHAHDCKAWDGPD-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-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]+	493.20008	221.7
[M+Na]+	515.18202	228.2
[M-H]-	491.18552	231.2
[M+NH4]+	510.22662	229.3
[M+K]+	531.15596	222.8
[M+H-H2O]+	475.19006	210.1
[M+HCOO]-	537.19100	234.0
[M+CH3COO]-	551.20665	229.1
[M+Na-2H]-	513.16747	221.5
[M]+	492.19225	228.0
[M]-	492.19335	228.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.20008

221.7

[M+Na]+

515.18202

228.2

[M-H]-

491.18552

231.2

[M+NH4]+

510.22662

229.3

[M+K]+

531.15596

222.8

[M+H-H2O]+

475.19006

210.1

[M+HCOO]-

537.19100

234.0

[M+CH3COO]-

551.20665

229.1

[M+Na-2H]-

513.16747

221.5

[M]+

492.19225

228.0

[M]-

492.19335

228.0

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-[(dimethylamino)methyl]-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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