PubChemLite - Chembl3349412 (C30H34FN7O4S)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CN4C5=CC=CC=C5C(=C4O)N=NC(=S)N(CC)CC)F)C(=O)O

InChI

InChI=1S/C30H34FN7O4S/c1-4-35(5-2)30(43)33-32-26-19-9-7-8-10-23(19)38(28(26)40)18-34-11-13-37(14-12-34)25-16-24-20(15-22(25)31)27(39)21(29(41)42)17-36(24)6-3/h7-10,15-17,40H,4-6,11-14,18H2,1-3H3,(H,41,42)

InChIKey

GQBLIGADJOINNP-UHFFFAOYSA-N

Compound name

7-[4-[[3-(diethylcarbamothioyldiazenyl)-2-hydroxyindol-1-yl]methyl]piperazin-1-yl]-1-ethyl-6-fluoro-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]+	608.24501	245.0
[M+Na]+	630.22695	250.6
[M-H]-	606.23045	251.3
[M+NH4]+	625.27155	246.0
[M+K]+	646.20089	244.2
[M+H-H2O]+	590.23499	232.9
[M+HCOO]-	652.23593	253.7
[M+CH3COO]-	666.25158	272.6
[M+Na-2H]-	628.21240	241.5
[M]+	607.23718	250.0
[M]-	607.23828	250.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

608.24501

245.0

[M+Na]+

630.22695

250.6

[M-H]-

606.23045

251.3

[M+NH4]+

625.27155

246.0

[M+K]+

646.20089

244.2

[M+H-H2O]+

590.23499

232.9

[M+HCOO]-

652.23593

253.7

[M+CH3COO]-

666.25158

272.6

[M+Na-2H]-

628.21240

241.5

[M]+

607.23718

250.0

[M]-

607.23828

250.0

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

Chembl3349412

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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