PubChemLite - Chembl210891 (C38H35FN8O7S)

Structural Information

Molecular Formula

SMILES

CC1CN(CCN1CN2C3=CC=CC=C3C(=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/C38H35FN8O7S/c1-22-19-44(33-29(39)18-27-32(35(33)54-2)46(24-10-11-24)20-28(34(27)48)37(50)51)16-17-45(22)21-47-30-7-4-3-6-26(30)31(36(47)49)42-23-8-12-25(13-9-23)55(52,53)43-38-40-14-5-15-41-38/h3-9,12-15,18,20,22,24H,10-11,16-17,19,21H2,1-2H3,(H,50,51)(H,40,41,43)

InChIKey

FIZGTEBBXYXZCS-UHFFFAOYSA-N

Compound name

1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[[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]+	767.24062	276.2
[M+Na]+	789.22256	281.2
[M-H]-	765.22606	285.7
[M+NH4]+	784.26716	262.4
[M+K]+	805.19650	272.2
[M+H-H2O]+	749.23060	264.3
[M+HCOO]-	811.23154	278.2
[M+CH3COO]-	825.24719	275.6
[M+Na-2H]-	787.20801	242.3
[M]+	766.23279	279.7
[M]-	766.23389	279.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

767.24062

276.2

[M+Na]+

789.22256

281.2

[M-H]-

765.22606

285.7

[M+NH4]+

784.26716

262.4

[M+K]+

805.19650

272.2

[M+H-H2O]+

749.23060

264.3

[M+HCOO]-

811.23154

278.2

[M+CH3COO]-

825.24719

275.6

[M+Na-2H]-

787.20801

242.3

[M]+

766.23279

279.7

[M]-

766.23389

279.7

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

Chembl210891

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe