PubChemLite - Chembl381581 (C38H34F2N8O7S)

Structural Information

Molecular Formula

SMILES

CC1CN(CCN1CN2C3=C(C=C(C=C3)F)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/C38H34F2N8O7S/c1-21-18-45(33-29(40)17-27-32(35(33)55-2)47(24-7-8-24)19-28(34(27)49)37(51)52)14-15-46(21)20-48-30-11-4-22(39)16-26(30)31(36(48)50)43-23-5-9-25(10-6-23)56(53,54)44-38-41-12-3-13-42-38/h3-6,9-13,16-17,19,21,24H,7-8,14-15,18,20H2,1-2H3,(H,51,52)(H,41,42,44)

InChIKey

YFGDWXZLXUVELG-UHFFFAOYSA-N

Compound name

1-cyclopropyl-6-fluoro-7-[4-[[5-fluoro-2-oxo-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]iminoindol-1-yl]methyl]-3-methylpiperazin-1-yl]-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]+	785.23122	279.9
[M+Na]+	807.21316	285.6
[M-H]-	783.21666	288.5
[M+NH4]+	802.25776	265.7
[M+K]+	823.18710	276.0
[M+H-H2O]+	767.22120	267.3
[M+HCOO]-	829.22214	280.8
[M+CH3COO]-	843.23779	279.0
[M+Na-2H]-	805.19861	247.2
[M]+	784.22339	283.2
[M]-	784.22449	283.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

785.23122

279.9

[M+Na]+

807.21316

285.6

[M-H]-

783.21666

288.5

[M+NH4]+

802.25776

265.7

[M+K]+

823.18710

276.0

[M+H-H2O]+

767.22120

267.3

[M+HCOO]-

829.22214

280.8

[M+CH3COO]-

843.23779

279.0

[M+Na-2H]-

805.19861

247.2

[M]+

784.22339

283.2

[M]-

784.22449

283.2

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

Chembl381581

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe