PubChemLite - Nsc642056 (C28H20N4O8)

Structural Information

Molecular Formula

SMILES

COC(=O)C(=O)C(C1=NC2=C(C=C(C=C2)C(=O)C3=CC=CC=C3)NC1=O)C(=O)C(=O)NC4=CC=CC=C4C(=O)N

InChI

InChI=1S/C28H20N4O8/c1-40-28(39)24(35)20(23(34)27(38)31-17-10-6-5-9-16(17)25(29)36)21-26(37)32-19-13-15(11-12-18(19)30-21)22(33)14-7-3-2-4-8-14/h2-13,20H,1H3,(H2,29,36)(H,31,38)(H,32,37)

InChIKey

YRFHFYADBWEMCM-UHFFFAOYSA-N

Compound name

methyl 3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-5-(2-carbamoylanilino)-2,4,5-trioxopentanoate

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]+	541.13538	218.5
[M+Na]+	563.11732	220.0
[M-H]-	539.12082	224.3
[M+NH4]+	558.16192	217.8
[M+K]+	579.09126	218.5
[M+H-H2O]+	523.12536	206.9
[M+HCOO]-	585.12630	231.6
[M+CH3COO]-	599.14195	253.6
[M+Na-2H]-	561.10277	216.6
[M]+	540.12755	218.8
[M]-	540.12865	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.13538

218.5

[M+Na]+

563.11732

220.0

[M-H]-

539.12082

224.3

[M+NH4]+

558.16192

217.8

[M+K]+

579.09126

218.5

[M+H-H2O]+

523.12536

206.9

[M+HCOO]-

585.12630

231.6

[M+CH3COO]-

599.14195

253.6

[M+Na-2H]-

561.10277

216.6

[M]+

540.12755

218.8

[M]-

540.12865

218.8

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

Nsc642056

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe