PubChemLite - Chembl210579 (C29H30FN7O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H30FN7O5S/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)43)24-20(30)11-18-23(26(24)42-2)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,(H2,31,43)(H,40,41)

InChIKey

YGHWJSRZMRYDSM-UHFFFAOYSA-N

Compound name

7-[4-[[3-(carbamothioyldiazenyl)-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]+	608.20858	241.7
[M+Na]+	630.19052	250.1
[M-H]-	606.19402	249.5
[M+NH4]+	625.23512	237.9
[M+K]+	646.16446	240.7
[M+H-H2O]+	590.19856	232.5
[M+HCOO]-	652.19950	250.4
[M+CH3COO]-	666.21515	245.6
[M+Na-2H]-	628.17597	237.5
[M]+	607.20075	247.7
[M]-	607.20185	247.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

608.20858

241.7

[M+Na]+

630.19052

250.1

[M-H]-

606.19402

249.5

[M+NH4]+

625.23512

237.9

[M+K]+

646.16446

240.7

[M+H-H2O]+

590.19856

232.5

[M+HCOO]-

652.19950

250.4

[M+CH3COO]-

666.21515

245.6

[M+Na-2H]-

628.17597

237.5

[M]+

607.20075

247.7

[M]-

607.20185

247.7

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

Chembl210579

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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