PubChemLite - Diethyl 2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioate (C29H28F3N3O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CCC(C(=O)OCC)NC(=O)C1=CC=C(C=C1)OCC2=NC3=C(C=CC(=C3)C(F)(F)F)N4C2=CC=C4

InChI

InChI=1S/C29H28F3N3O6/c1-3-39-26(36)14-12-21(28(38)40-4-2)34-27(37)18-7-10-20(11-8-18)41-17-23-24-6-5-15-35(24)25-13-9-19(29(30,31)32)16-22(25)33-23/h5-11,13,15-16,21H,3-4,12,14,17H2,1-2H3,(H,34,37)

InChIKey

YCHAHTBDLWGUJQ-UHFFFAOYSA-N

Compound name

diethyl 2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioate

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]+	572.20028	235.6
[M+Na]+	594.18222	240.1
[M-H]-	570.18572	237.3
[M+NH4]+	589.22682	239.3
[M+K]+	610.15616	236.1
[M+H-H2O]+	554.19026	222.4
[M+HCOO]-	616.19120	247.1
[M+CH3COO]-	630.20685	255.2
[M+Na-2H]-	592.16767	233.9
[M]+	571.19245	241.0
[M]-	571.19355	241.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.20028

235.6

[M+Na]+

594.18222

240.1

[M-H]-

570.18572

237.3

[M+NH4]+

589.22682

239.3

[M+K]+

610.15616

236.1

[M+H-H2O]+

554.19026

222.4

[M+HCOO]-

616.19120

247.1

[M+CH3COO]-

630.20685

255.2

[M+Na-2H]-

592.16767

233.9

[M]+

571.19245

241.0

[M]-

571.19355

241.0

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

Diethyl 2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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