CID 11665032

Chembl4437102

Structural Information

Molecular Formula
C40H38F2N8O7S
SMILES
CC1CN(CCN1CN2C3=C(C=C(C=C3)F)C(=NC4=CC=C(C=C4)S(=O)(=O)NC5=NC(=CC(=N5)C)C)C2=O)C6=C(C=C7C(=C6OC)N(C=C(C7=O)C(=O)O)C8CC8)F
InChI
InChI=1S/C40H38F2N8O7S/c1-21-15-22(2)44-40(43-21)46-58(55,56)27-10-6-25(7-11-27)45-33-28-16-24(41)5-12-32(28)50(38(33)52)20-48-14-13-47(18-23(48)3)35-31(42)17-29-34(37(35)57-4)49(26-8-9-26)19-30(36(29)51)39(53)54/h5-7,10-12,15-17,19,23,26H,8-9,13-14,18,20H2,1-4H3,(H,53,54)(H,43,44,46)
InChIKey
RJMRJHLGLVGTDH-UHFFFAOYSA-N
Compound name
1-cyclopropyl-7-[4-[[3-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]imino-5-fluoro-2-oxoindol-1-yl]methyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

812.25525 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.26253 246.4
[M+Na]+ 835.24447 259.5
[M-H]- 811.24797 241.8
[M+NH4]+ 830.28907 249.7
[M+K]+ 851.21841 241.2
[M+H-H2O]+ 795.25251 278.0
[M+HCOO]- 857.25345 251.2
[M+CH3COO]- 871.26910 254.5
[M+Na-2H]- 833.22992 255.1
[M]+ 812.25470 273.7
[M]- 812.25580 273.7
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.