CID 15954459

Chembl207785

Structural Information

Molecular Formula
C38H34ClFN8O7S
SMILES
CC1CN(CCN1CN2C3=C(C=C(C=C3)Cl)C(=NC4=CC=C(C=C4)S(=O)(=O)NC5=NC=CC=N5)C2=O)C6=C(C=C7C(=C6OC)N(C=C(C7=O)C(=O)O)C8CC8)F
InChI
InChI=1S/C38H34ClFN8O7S/c1-21-18-45(33-29(40)17-27-32(35(33)55-2)47(24-7-8-24)19-28(34(27)49)37(51)52)14-15-46(21)20-48-30-11-4-22(39)16-26(30)31(36(48)50)43-23-5-9-25(10-6-23)56(53,54)44-38-41-12-3-13-42-38/h3-6,9-13,16-17,19,21,24H,7-8,14-15,18,20H2,1-2H3,(H,51,52)(H,41,42,44)
InChIKey
UVGXUJBRINEWKU-UHFFFAOYSA-N
Compound name
7-[4-[[5-chloro-2-oxo-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]iminoindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

800.1944 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.20168 278.0
[M+Na]+ 823.18362 283.9
[M-H]- 799.18712 287.6
[M+NH4]+ 818.22822 264.2
[M+K]+ 839.15756 275.2
[M+H-H2O]+ 783.19166 266.3
[M+HCOO]- 845.19260 276.0
[M+CH3COO]- 859.20825 277.4
[M+Na-2H]- 821.16907 235.3
[M]+ 800.19385 284.4
[M]- 800.19495 284.4
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.