PubChemLite - N-(4-chlorobenzyl)-2-[(methylamino)methyl]-8-(4-morpholinylmethyl)-6-oxo-6h-pyrrolo[3,2,1-ij]quinoline-5-carboxamide (C26H27ClN4O3)

Structural Information

Molecular Formula

SMILES

CNCC1=CC2=C3N1C=C(C(=O)C3=CC(=C2)CN4CCOCC4)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C26H27ClN4O3/c1-28-14-21-12-19-10-18(15-30-6-8-34-9-7-30)11-22-24(19)31(21)16-23(25(22)32)26(33)29-13-17-2-4-20(27)5-3-17/h2-5,10-12,16,28H,6-9,13-15H2,1H3,(H,29,33)

InChIKey

SWGJYBVHBDGLGU-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-(methylaminomethyl)-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]+	479.18443	216.5
[M+Na]+	501.16637	223.5
[M-H]-	477.16987	224.9
[M+NH4]+	496.21097	224.2
[M+K]+	517.14031	217.0
[M+H-H2O]+	461.17441	205.2
[M+HCOO]-	523.17535	228.7
[M+CH3COO]-	537.19100	223.9
[M+Na-2H]-	499.15182	217.7
[M]+	478.17660	221.4
[M]-	478.17770	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.18443

216.5

[M+Na]+

501.16637

223.5

[M-H]-

477.16987

224.9

[M+NH4]+

496.21097

224.2

[M+K]+

517.14031

217.0

[M+H-H2O]+

461.17441

205.2

[M+HCOO]-

523.17535

228.7

[M+CH3COO]-

537.19100

223.9

[M+Na-2H]-

499.15182

217.7

[M]+

478.17660

221.4

[M]-

478.17770

221.4

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-[(methylamino)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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