CID 470307

7-[4-[[(3z)-5-bromo-3-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]imino-2-oxo-indolin-1-yl]methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C37H34BrFN8O8S
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CN4C5=C(C=C(C=C5)Br)C(=NC6=CC=C(C=C6)S(=O)(=O)NC7=C(C(=NC=N7)OC)OC)C4=O)F)C(=O)O
InChI
InChI=1S/C37H34BrFN8O8S/c1-4-45-18-26(37(50)51)32(48)25-16-27(39)30(17-29(25)45)46-13-11-44(12-14-46)20-47-28-10-5-21(38)15-24(28)31(36(47)49)42-22-6-8-23(9-7-22)56(52,53)43-34-33(54-2)35(55-3)41-19-40-34/h5-10,15-19H,4,11-14,20H2,1-3H3,(H,50,51)(H,40,41,43)
InChIKey
ONLUAJYHTITDNC-UHFFFAOYSA-N
Compound name
7-[4-[[5-bromo-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

1
References

0
Patents

848.1388 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.14608 266.6
[M+Na]+ 871.12802 270.8
[M-H]- 847.13152 255.6
[M+NH4]+ 866.17262 263.3
[M+K]+ 887.10196 261.5
[M+H-H2O]+ 831.13606 260.1
[M+HCOO]- 893.13700 264.5
[M+CH3COO]- 907.15265 267.5
[M+Na-2H]- 869.11347 266.3
[M]+ 848.13825 285.2
[M]- 848.13935 285.2
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.