CID 135491409

3-quinolinecarboxylic acid, 7-[4-[[(3z)-3-[(aminothioxomethyl)hydrazono]-5-chloro-2,3-dihydro-2-oxo-1h-indol-1-yl]methyl]-1-piperazinyl]-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-

Structural Information

Molecular Formula
C27H25ClFN7O4S
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)CN5C6=C(C=C(C=C6)Cl)C(=C5O)N=NC(=S)N)F)C(=O)O
InChI
InChI=1S/C27H25ClFN7O4S/c28-14-1-4-20-16(9-14)23(31-32-27(30)41)25(38)36(20)13-33-5-7-34(8-6-33)22-11-21-17(10-19(22)29)24(37)18(26(39)40)12-35(21)15-2-3-15/h1,4,9-12,15,38H,2-3,5-8,13H2,(H2,30,41)(H,39,40)
InChIKey
IAPDSDHBXVPTPK-UHFFFAOYSA-N
Compound name
7-[4-[[3-(carbamothioyldiazenyl)-5-chloro-2-hydroxyindol-1-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

597.1361 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.14338 232.6
[M+Na]+ 620.12532 242.1
[M-H]- 596.12882 240.2
[M+NH4]+ 615.16992 230.2
[M+K]+ 636.09926 232.0
[M+H-H2O]+ 580.13336 223.9
[M+HCOO]- 642.13430 237.9
[M+CH3COO]- 656.14995 237.2
[M+Na-2H]- 618.11077 229.4
[M]+ 597.13555 238.7
[M]- 597.13665 238.7
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.