PubChemLite - Chembl377602 (C29H29ClFN7O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H29ClFN7O6/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)43)24-20(31)10-18-23(26(24)44-2)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,(H2,32,43)(H,41,42)

InChIKey

SXQIFZXKSPGSIS-UHFFFAOYSA-N

Compound name

7-[4-[[3-(carbamoyldiazenyl)-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]+	626.19248	248.4
[M+Na]+	648.17442	257.7
[M-H]-	624.17792	256.7
[M+NH4]+	643.21902	244.2
[M+K]+	664.14836	249.1
[M+H-H2O]+	608.18246	238.1
[M+HCOO]-	670.18340	256.9
[M+CH3COO]-	684.19905	252.4
[M+Na-2H]-	646.15987	243.1
[M]+	625.18465	255.9
[M]-	625.18575	255.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

626.19248

248.4

[M+Na]+

648.17442

257.7

[M-H]-

624.17792

256.7

[M+NH4]+

643.21902

244.2

[M+K]+

664.14836

249.1

[M+H-H2O]+

608.18246

238.1

[M+HCOO]-

670.18340

256.9

[M+CH3COO]-

684.19905

252.4

[M+Na-2H]-

646.15987

243.1

[M]+

625.18465

255.9

[M]-

625.18575

255.9

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

Chembl377602

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe