PubChemLite - Chembl379844 (C39H37FN8O7S)

Structural Information

Molecular Formula

SMILES

CC1CN(CCN1CN2C3=C(C=C(C=C3)C)C(=NC4=CC=C(C=C4)S(=O)(=O)NC5=NC=CC=N5)C2=O)C6=C(C=C7C(=C6OC)N(C=C(C7=O)C(=O)O)C8CC8)F

InChI

InChI=1S/C39H37FN8O7S/c1-22-5-12-31-27(17-22)32(43-24-6-10-26(11-7-24)56(53,54)44-39-41-13-4-14-42-39)37(50)48(31)21-46-16-15-45(19-23(46)2)34-30(40)18-28-33(36(34)55-3)47(25-8-9-25)20-29(35(28)49)38(51)52/h4-7,10-14,17-18,20,23,25H,8-9,15-16,19,21H2,1-3H3,(H,51,52)(H,41,42,44)

InChIKey

LHFNYUJGHADCSE-UHFFFAOYSA-N

Compound name

1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[[5-methyl-2-oxo-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]iminoindol-1-yl]methyl]piperazin-1-yl]-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]+	781.25628	281.6
[M+Na]+	803.23822	286.8
[M-H]-	779.24172	291.2
[M+NH4]+	798.28282	267.5
[M+K]+	819.21216	277.6
[M+H-H2O]+	763.24626	269.7
[M+HCOO]-	825.24720	283.1
[M+CH3COO]-	839.26285	280.7
[M+Na-2H]-	801.22367	246.3
[M]+	780.24845	285.8
[M]-	780.24955	285.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

781.25628

281.6

[M+Na]+

803.23822

286.8

[M-H]-

779.24172

291.2

[M+NH4]+

798.28282

267.5

[M+K]+

819.21216

277.6

[M+H-H2O]+

763.24626

269.7

[M+HCOO]-

825.24720

283.1

[M+CH3COO]-

839.26285

280.7

[M+Na-2H]-

801.22367

246.3

[M]+

780.24845

285.8

[M]-

780.24955

285.8

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

Chembl379844

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe