CID 135491412

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

Structural Information

Molecular Formula
C28H28FN7O4S
SMILES
CC1=CC2=C(C=C1)N(C(=C2N=NC(=S)N)O)CN3CCN(CC3)C4=C(C=C5C(=C4)N(C=C(C5=O)C(=O)O)C6CC6)F
InChI
InChI=1S/C28H28FN7O4S/c1-15-2-5-21-17(10-15)24(31-32-28(30)41)26(38)36(21)14-33-6-8-34(9-7-33)23-12-22-18(11-20(23)29)25(37)19(27(39)40)13-35(22)16-3-4-16/h2,5,10-13,16,38H,3-4,6-9,14H2,1H3,(H2,30,41)(H,39,40)
InChIKey
FVZNDMSSKUNYAV-UHFFFAOYSA-N
Compound name
7-[4-[[3-(carbamothioyldiazenyl)-2-hydroxy-5-methylindol-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

577.19073 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.19801 234.2
[M+Na]+ 600.17995 242.9
[M-H]- 576.18345 241.9
[M+NH4]+ 595.22455 231.5
[M+K]+ 616.15389 232.9
[M+H-H2O]+ 560.18799 224.8
[M+HCOO]- 622.18893 243.3
[M+CH3COO]- 636.20458 238.5
[M+Na-2H]- 598.16540 230.6
[M]+ 577.19018 238.2
[M]- 577.19128 238.2
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.