PubChemLite - Chembl4539797 (C35H31FN8O6S)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CN4C5=CC=CC=C5C(=NC6=CC=C(C=C6)S(=O)(=O)NC7=NC=CC=N7)C4=O)F)C(=O)O

InChI

InChI=1S/C35H31FN8O6S/c1-2-42-20-26(34(47)48)32(45)25-18-27(36)30(19-29(25)42)43-16-14-41(15-17-43)21-44-28-7-4-3-6-24(28)31(33(44)46)39-22-8-10-23(11-9-22)51(49,50)40-35-37-12-5-13-38-35/h3-13,18-20H,2,14-17,21H2,1H3,(H,47,48)(H,37,38,40)

InChIKey

LYFWDTZGJBZVMN-UHFFFAOYSA-N

Compound name

1-ethyl-6-fluoro-4-oxo-7-[4-[[2-oxo-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]iminoindol-1-yl]methyl]piperazin-1-yl]quinoline-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]+	711.21443	260.8
[M+Na]+	733.19637	265.5
[M-H]-	709.19987	268.9
[M+NH4]+	728.24097	252.8
[M+K]+	749.17031	257.5
[M+H-H2O]+	693.20441	246.4
[M+HCOO]-	755.20535	263.1
[M+CH3COO]-	769.22100	261.8
[M+Na-2H]-	731.18182	260.4
[M]+	710.20660	261.1
[M]-	710.20770	261.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

711.21443

260.8

[M+Na]+

733.19637

265.5

[M-H]-

709.19987

268.9

[M+NH4]+

728.24097

252.8

[M+K]+

749.17031

257.5

[M+H-H2O]+

693.20441

246.4

[M+HCOO]-

755.20535

263.1

[M+CH3COO]-

769.22100

261.8

[M+Na-2H]-

731.18182

260.4

[M]+

710.20660

261.1

[M]-

710.20770

261.1

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

Chembl4539797

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe