CID 438521

Methyl 3-(6-benzoyl-3-hydroxy-quinoxalin-2-yl)-4-(9-chloro-5-hydroxy-5-oxo-8-sulfamoyl-5$l^{6}-thia-2,4-diazabicyclo[4.4.0]deca-1,3,5,7,9-pentaen-3-yl)-2,4-dioxo-butanoate

Structural Information

Molecular Formula
C27H18ClN5O10S2
SMILES
COC(=O)C(=O)C(C1=NC2=C(C=C(C=C2)C(=O)C3=CC=CC=C3)NC1=O)C(=O)C4=NS(=C5C=C(C(=CC5=N4)Cl)S(=O)(=O)N)(=O)O
InChI
InChI=1S/C27H18ClN5O10S2/c1-43-27(38)24(36)20(23(35)25-31-17-10-14(28)18(44(29,39)40)11-19(17)45(41,42)33-25)21-26(37)32-16-9-13(7-8-15(16)30-21)22(34)12-5-3-2-4-6-12/h2-11,20H,1H3,(H,32,37)(H2,29,39,40)(H,31,33,41,42)
InChIKey
GXKZLIARPJVZMS-UHFFFAOYSA-N
Compound name
methyl 3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-4-(8-chloro-2-hydroxy-2-oxo-9-sulfamoyl-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1,3,5,7,9-pentaen-4-yl)-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

671.0184 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.02568 229.0
[M+Na]+ 694.00762 234.8
[M-H]- 670.01112 232.4
[M+NH4]+ 689.05222 225.3
[M+K]+ 709.98156 231.8
[M+H-H2O]+ 654.01566 221.8
[M+HCOO]- 716.01660 225.5
[M+CH3COO]- 730.03225 263.1
[M+Na-2H]- 691.99307 237.3
[M]+ 671.01785 239.0
[M]- 671.01895 239.0
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.