CID 11513343

3-quinolinecarboxylic acid, 1-ethyl-7-[4-[[(3z)-3-[[4-[[(4,6-dimethyl-2-pyrimidinyl)amino]sulfonyl]phenyl]imino]-2,3-dihydro-2-oxo-1h-indol-1-yl]methyl]-3-methyl-1-piperazinyl]-6,8-difluoro-1,4-dihydro-4-oxo-

Structural Information

Molecular Formula
C38H36F2N8O6S
SMILES
CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCN(C(C3)C)CN4C5=CC=CC=C5C(=NC6=CC=C(C=C6)S(=O)(=O)NC7=NC(=CC(=N7)C)C)C4=O)F)C(=O)O
InChI
InChI=1S/C38H36F2N8O6S/c1-5-45-19-28(37(51)52)35(49)27-17-29(39)34(31(40)33(27)45)46-14-15-47(23(4)18-46)20-48-30-9-7-6-8-26(30)32(36(48)50)43-24-10-12-25(13-11-24)55(53,54)44-38-41-21(2)16-22(3)42-38/h6-13,16-17,19,23H,5,14-15,18,20H2,1-4H3,(H,51,52)(H,41,42,44)
InChIKey
POAPDWHRZYUUTB-UHFFFAOYSA-N
Compound name
7-[4-[[3-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]imino-2-oxoindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

770.2446 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.25188 283.5
[M+Na]+ 793.23382 289.4
[M-H]- 769.23732 290.9
[M+NH4]+ 788.27842 273.8
[M+K]+ 809.20776 280.9
[M+H-H2O]+ 753.24186 268.4
[M+HCOO]- 815.24280 283.2
[M+CH3COO]- 829.25845 283.2
[M+Na-2H]- 791.21927 261.6
[M]+ 770.24405 285.4
[M]- 770.24515 285.4
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.