CID 6480876

3-quinolinecarboxylic acid, 7-[4-[[3-[[4-amino-5-[(4-chlorophenyl)methyl]-2-pyrimidinyl]amino]-5-fluoro-2,3-dihydro-2-oxo-1h-indol-1-yl]methyl]-1-piperazinyl]-1-ethyl-6-fluoro-1,4-dihydro-4-oxo-

Structural Information

Molecular Formula
C36H33ClF2N8O4
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CN4C5=C(C=C(C=C5)F)C(C4=O)NC6=NC=C(C(=N6)N)CC7=CC=C(C=C7)Cl)F)C(=O)O
InChI
InChI=1S/C36H33ClF2N8O4/c1-2-45-18-26(35(50)51)32(48)25-15-27(39)30(16-29(25)45)46-11-9-44(10-12-46)19-47-28-8-7-23(38)14-24(28)31(34(47)49)42-36-41-17-21(33(40)43-36)13-20-3-5-22(37)6-4-20/h3-8,14-18,31H,2,9-13,19H2,1H3,(H,50,51)(H3,40,41,42,43)
InChIKey
CLCRHQGDDRRWNQ-UHFFFAOYSA-N
Compound name
7-[4-[[3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-fluoro-2-oxo-3H-indol-1-yl]methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

714.22815 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.23543 270.6
[M+Na]+ 737.21737 277.2
[M-H]- 713.22087 276.4
[M+NH4]+ 732.26197 262.8
[M+K]+ 753.19131 266.7
[M+H-H2O]+ 697.22541 253.0
[M+HCOO]- 759.22635 269.7
[M+CH3COO]- 773.24200 270.7
[M+Na-2H]- 735.20282 262.6
[M]+ 714.22760 269.6
[M]- 714.22870 269.6
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.