PubChemLite - Chembl207696 (C29H29ClFN7O5S)

Structural Information

Molecular Formula

SMILES

CC1CN(CCN1CN2C3=C(C=C(C=C3)Cl)C(=C2O)N=NC(=S)N)C4=C(C=C5C(=C4OC)N(C=C(C5=O)C(=O)O)C6CC6)F

InChI

InChI=1S/C29H29ClFN7O5S/c1-14-11-35(7-8-36(14)13-38-21-6-3-15(30)9-17(21)22(27(38)40)33-34-29(32)44)24-20(31)10-18-23(26(24)43-2)37(16-4-5-16)12-19(25(18)39)28(41)42/h3,6,9-10,12,14,16,40H,4-5,7-8,11,13H2,1-2H3,(H2,32,44)(H,41,42)

InChIKey

BRMFTFHJPVJHID-UHFFFAOYSA-N

Compound name

7-[4-[[3-(carbamothioyldiazenyl)-5-chloro-2-hydroxyindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	642.16963	245.4
[M+Na]+	664.15157	254.6
[M-H]-	640.15507	253.2
[M+NH4]+	659.19617	241.4
[M+K]+	680.12551	245.1
[M+H-H2O]+	624.15961	236.9
[M+HCOO]-	686.16055	249.8
[M+CH3COO]-	700.17620	249.2
[M+Na-2H]-	662.13702	240.3
[M]+	641.16180	254.0
[M]-	641.16290	254.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

642.16963

245.4

[M+Na]+

664.15157

254.6

[M-H]-

640.15507

253.2

[M+NH4]+

659.19617

241.4

[M+K]+

680.12551

245.1

[M+H-H2O]+

624.15961

236.9

[M+HCOO]-

686.16055

249.8

[M+CH3COO]-

700.17620

249.2

[M+Na-2H]-

662.13702

240.3

[M]+

641.16180

254.0

[M]-

641.16290

254.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl207696

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe