PubChemLite - Chembl206897 (C29H30FN7O6)

Structural Information

Molecular Formula

SMILES

CC1CN(CCN1CN2C3=CC=CC=C3C(=C2O)N=NC(=O)N)C4=C(C=C5C(=C4OC)N(C=C(C5=O)C(=O)O)C6CC6)F

InChI

InChI=1S/C29H30FN7O6/c1-15-12-34(9-10-35(15)14-37-21-6-4-3-5-17(21)22(27(37)39)32-33-29(31)42)24-20(30)11-18-23(26(24)43-2)36(16-7-8-16)13-19(25(18)38)28(40)41/h3-6,11,13,15-16,39H,7-10,12,14H2,1-2H3,(H2,31,42)(H,40,41)

InChIKey

AGIQOBYSJVOFIJ-UHFFFAOYSA-N

Compound name

7-[4-[[3-(carbamoyldiazenyl)-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]+	592.23148	243.7
[M+Na]+	614.21342	252.0
[M-H]-	590.21692	252.1
[M+NH4]+	609.25802	239.7
[M+K]+	630.18736	243.7
[M+H-H2O]+	574.22146	232.9
[M+HCOO]-	636.22240	256.5
[M+CH3COO]-	650.23805	270.1
[M+Na-2H]-	612.19887	239.4
[M]+	591.22365	248.4
[M]-	591.22475	248.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.23148

243.7

[M+Na]+

614.21342

252.0

[M-H]-

590.21692

252.1

[M+NH4]+

609.25802

239.7

[M+K]+

630.18736

243.7

[M+H-H2O]+

574.22146

232.9

[M+HCOO]-

636.22240

256.5

[M+CH3COO]-

650.23805

270.1

[M+Na-2H]-

612.19887

239.4

[M]+

591.22365

248.4

[M]-

591.22475

248.4

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

Chembl206897

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe