PubChemLite - N-(4-chlorobenzyl)-2-(hydroxymethyl)-6-oxo-8-(tetrahydro-2h-pyran-4-ylmethyl)-6h-pyrrolo[3,2,1-ij]quinoline-5-carboxamide (C26H25ClN2O4)

Structural Information

Molecular Formula

SMILES

C1COCCC1CC2=CC3=C4C(=C2)C(=O)C(=CN4C(=C3)CO)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C26H25ClN2O4/c27-20-3-1-17(2-4-20)13-28-26(32)23-14-29-21(15-30)12-19-10-18(9-16-5-7-33-8-6-16)11-22(24(19)29)25(23)31/h1-4,10-12,14,16,30H,5-9,13,15H2,(H,28,32)

InChIKey

YFMBQGDDZOXBLA-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-(hydroxymethyl)-6-(oxan-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]+	465.15758	211.6
[M+Na]+	487.13952	219.0
[M-H]-	463.14302	220.3
[M+NH4]+	482.18412	220.8
[M+K]+	503.11346	212.6
[M+H-H2O]+	447.14756	201.9
[M+HCOO]-	509.14850	222.9
[M+CH3COO]-	523.16415	219.6
[M+Na-2H]-	485.12497	211.9
[M]+	464.14975	216.3
[M]-	464.15085	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.15758

211.6

[M+Na]+

487.13952

219.0

[M-H]-

463.14302

220.3

[M+NH4]+

482.18412

220.8

[M+K]+

503.11346

212.6

[M+H-H2O]+

447.14756

201.9

[M+HCOO]-

509.14850

222.9

[M+CH3COO]-

523.16415

219.6

[M+Na-2H]-

485.12497

211.9

[M]+

464.14975

216.3

[M]-

464.15085

216.3

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)-6-oxo-8-(tetrahydro-2h-pyran-4-ylmethyl)-6h-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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