CID 6480867

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

Structural Information

Molecular Formula
C35H31Cl2FN8O4
SMILES
CN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CN4C5=C(C=C(C=C5)Cl)C(C4=O)NC6=NC=C(C(=N6)N)CC7=CC=C(C=C7)Cl)F)C(=O)O
InChI
InChI=1S/C35H31Cl2FN8O4/c1-43-17-25(34(49)50)31(47)24-14-26(38)29(15-28(24)43)45-10-8-44(9-11-45)18-46-27-7-6-22(37)13-23(27)30(33(46)48)41-35-40-16-20(32(39)42-35)12-19-2-4-21(36)5-3-19/h2-7,13-17,30H,8-12,18H2,1H3,(H,49,50)(H3,39,40,41,42)
InChIKey
VGNITNPYJAIERX-UHFFFAOYSA-N
Compound name
7-[4-[[3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-chloro-2-oxo-3H-indol-1-yl]methyl]piperazin-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

716.1829 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.19018 264.7
[M+Na]+ 739.17212 272.0
[M-H]- 715.17562 271.1
[M+NH4]+ 734.21672 257.8
[M+K]+ 755.14606 262.5
[M+H-H2O]+ 699.18016 248.2
[M+HCOO]- 761.18110 260.7
[M+CH3COO]- 775.19675 265.4
[M+Na-2H]- 737.15757 257.6
[M]+ 716.18235 266.0
[M]- 716.18345 266.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.