CID 369860

Nsc642056

Structural Information

Molecular Formula
C28H20N4O8
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

compound 2d structure
1
Annotation Hits

1
References

14
Patents

540.1281 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.