PubChemLite - 915191-42-3 (C32H33N3O7S)

Structural Information

Molecular Formula

SMILES

CCOC1=C2CN(C(=O)C2=C(C3=C1N=CC=C3)OCC)C4=C(C=C(C=C4)CS(=O)(=O)NC(=O)CC5=CC=CC=C5OC)C

InChI

InChI=1S/C32H33N3O7S/c1-5-41-30-23-11-9-15-33-29(23)31(42-6-2)24-18-35(32(37)28(24)30)25-14-13-21(16-20(25)3)19-43(38,39)34-27(36)17-22-10-7-8-12-26(22)40-4/h7-16H,5-6,17-19H2,1-4H3,(H,34,36)

InChIKey

WVLIUERFVJYBNY-UHFFFAOYSA-N

Compound name

N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2-methoxyphenyl)acetamide

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]+	604.21118	246.6
[M+Na]+	626.19312	252.2
[M-H]-	602.19662	255.2
[M+NH4]+	621.23772	249.7
[M+K]+	642.16706	247.8
[M+H-H2O]+	586.20116	235.9
[M+HCOO]-	648.20210	256.9
[M+CH3COO]-	662.21775	262.9
[M+Na-2H]-	624.17857	245.6
[M]+	603.20335	257.1
[M]-	603.20445	257.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.21118

246.6

[M+Na]+

626.19312

252.2

[M-H]-

602.19662

255.2

[M+NH4]+

621.23772

249.7

[M+K]+

642.16706

247.8

[M+H-H2O]+

586.20116

235.9

[M+HCOO]-

648.20210

256.9

[M+CH3COO]-

662.21775

262.9

[M+Na-2H]-

624.17857

245.6

[M]+

603.20335

257.1

[M]-

603.20445

257.1

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

915191-42-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe