CID 11593012

3-quinolinecarboxylic acid, 1-ethyl-7-[4-[[(3z)-3-[[4-[[(4,6-dimethyl-2-pyrimidinyl)amino]sulfonyl]phenyl]imino]-5-fluoro-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
C38H35F3N8O6S
SMILES
CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCN(C(C3)C)CN4C5=C(C=C(C=C5)F)C(=NC6=CC=C(C=C6)S(=O)(=O)NC7=NC(=CC(=N7)C)C)C4=O)F)C(=O)O
InChI
InChI=1S/C38H35F3N8O6S/c1-5-46-18-28(37(52)53)35(50)27-16-29(40)34(31(41)33(27)46)47-12-13-48(22(4)17-47)19-49-30-11-6-23(39)15-26(30)32(36(49)51)44-24-7-9-25(10-8-24)56(54,55)45-38-42-20(2)14-21(3)43-38/h6-11,14-16,18,22H,5,12-13,17,19H2,1-4H3,(H,52,53)(H,42,43,45)
InChIKey
XANBMVKIFSIZBP-UHFFFAOYSA-N
Compound name
7-[4-[[3-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]imino-5-fluoro-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

788.2352 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.24248 288.5
[M+Na]+ 811.22442 295.1
[M-H]- 787.22792 294.9
[M+NH4]+ 806.26902 278.4
[M+K]+ 827.19836 286.3
[M+H-H2O]+ 771.23246 272.8
[M+HCOO]- 833.23340 287.1
[M+CH3COO]- 847.24905 287.8
[M+Na-2H]- 809.20987 266.6
[M]+ 788.23465 290.1
[M]- 788.23575 290.1
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.