CID 11607378

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

Structural Information

Molecular Formula
C38H35FN8O6S
SMILES
CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N=C3C4=CC=CC=C4N(C3=O)CN5CCN(CC5)C6=C(C=C7C(=C6)N(C=C(C7=O)C(=O)O)C8CC8)F)C
InChI
InChI=1S/C38H35FN8O6S/c1-22-17-23(2)41-38(40-22)43-54(52,53)26-11-7-24(8-12-26)42-34-27-5-3-4-6-31(27)47(36(34)49)21-44-13-15-45(16-14-44)33-19-32-28(18-30(33)39)35(48)29(37(50)51)20-46(32)25-9-10-25/h3-8,11-12,17-20,25H,9-10,13-16,21H2,1-2H3,(H,50,51)(H,40,41,43)
InChIKey
RYSDSWNWRRUVJQ-UHFFFAOYSA-N
Compound name
1-cyclopropyl-7-[4-[[3-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]imino-2-oxoindol-1-yl]methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

750.2384 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.24568 275.3
[M+Na]+ 773.22762 281.0
[M-H]- 749.23112 284.9
[M+NH4]+ 768.27222 262.3
[M+K]+ 789.20156 271.0
[M+H-H2O]+ 733.23566 263.4
[M+HCOO]- 795.23660 277.3
[M+CH3COO]- 809.25225 274.9
[M+Na-2H]- 771.21307 271.3
[M]+ 750.23785 277.7
[M]- 750.23895 277.7
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.