CID 470305

Chembl4648325

Structural Information

Molecular Formula
C37H35FN8O8S
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CN4C5=CC=CC=C5C(=NC6=CC=C(C=C6)S(=O)(=O)NC7=C(C(=NC=N7)OC)OC)C4=O)F)C(=O)O
InChI
InChI=1S/C37H35FN8O8S/c1-4-44-19-26(37(49)50)32(47)25-17-27(38)30(18-29(25)44)45-15-13-43(14-16-45)21-46-28-8-6-5-7-24(28)31(36(46)48)41-22-9-11-23(12-10-22)55(51,52)42-34-33(53-2)35(54-3)40-20-39-34/h5-12,17-20H,4,13-16,21H2,1-3H3,(H,49,50)(H,39,40,42)
InChIKey
OLSKCIZYFGZVIG-UHFFFAOYSA-N
Compound name
7-[4-[[3-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]imino-2-oxoindol-1-yl]methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

770.2283 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.23558 273.4
[M+Na]+ 793.21752 277.0
[M-H]- 769.22102 281.6
[M+NH4]+ 788.26212 262.9
[M+K]+ 809.19146 271.3
[M+H-H2O]+ 753.22556 259.0
[M+HCOO]- 815.22650 274.8
[M+CH3COO]- 829.24215 273.4
[M+Na-2H]- 791.20297 255.8
[M]+ 770.22775 277.0
[M]- 770.22885 277.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.