CID 49767683

3-quinolinecarboxylic acid, 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-fluoro-1,4-dihydro-1-methyl-4-oxo-

Structural Information

Molecular Formula
C37H35FN8O6S
SMILES
CC1CN(CCN1CN2C3=CC=CC=C3C(=NC4=CC=C(C=C4)S(=O)(=O)NC5=NC(=CC(=N5)C)C)C2=O)C6=C(C=C7C(=C6)N(C=C(C7=O)C(=O)O)C)F
InChI
InChI=1S/C37H35FN8O6S/c1-21-15-22(2)40-37(39-21)42-53(51,52)25-11-9-24(10-12-25)41-33-26-7-5-6-8-30(26)46(35(33)48)20-45-14-13-44(18-23(45)3)32-17-31-27(16-29(32)38)34(47)28(36(49)50)19-43(31)4/h5-12,15-17,19,23H,13-14,18,20H2,1-4H3,(H,49,50)(H,39,40,42)
InChIKey
MVHADMXBILCEIE-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]-6-fluoro-1-methyl-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

738.2384 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.24568 275.1
[M+Na]+ 761.22762 280.9
[M-H]- 737.23112 283.8
[M+NH4]+ 756.27222 266.6
[M+K]+ 777.20156 272.9
[M+H-H2O]+ 721.23566 261.0
[M+HCOO]- 783.23660 276.3
[M+CH3COO]- 797.25225 275.7
[M+Na-2H]- 759.21307 271.4
[M]+ 738.23785 277.2
[M]- 738.23895 277.2
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.