CID 470306

7-[4-[[(3z)-5-chloro-3-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]imino-2-oxo-indolin-1-yl]methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C37H34ClFN8O8S
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CN4C5=C(C=C(C=C5)Cl)C(=NC6=CC=C(C=C6)S(=O)(=O)NC7=C(C(=NC=N7)OC)OC)C4=O)F)C(=O)O
InChI
InChI=1S/C37H34ClFN8O8S/c1-4-45-18-26(37(50)51)32(48)25-16-27(39)30(17-29(25)45)46-13-11-44(12-14-46)20-47-28-10-5-21(38)15-24(28)31(36(47)49)42-22-6-8-23(9-7-22)56(52,53)43-34-33(54-2)35(55-3)41-19-40-34/h5-10,15-19H,4,11-14,20H2,1-3H3,(H,50,51)(H,40,41,43)
InChIKey
VXJYOOFRWYOMNW-UHFFFAOYSA-N
Compound name
7-[4-[[5-chloro-3-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]imino-2-oxoindol-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

804.1893 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.19658 277.2
[M+Na]+ 827.17852 251.8
[M-H]- 803.18202 285.7
[M+NH4]+ 822.22312 266.8
[M+K]+ 843.15246 276.6
[M+H-H2O]+ 787.18656 263.2
[M+HCOO]- 849.18750 245.3
[M+CH3COO]- 863.20315 248.9
[M+Na-2H]- 825.16397 248.2
[M]+ 804.18875 267.8
[M]- 804.18985 267.8
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.