PubChemLite - Schembl13395276 (C25H17ClFN5O5S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC(=O)C1=C(C2=C3C(=C(C=C2N1CC4=CC5=C(C=C4Cl)N=CN5)F)C=CO3)C6=CC=CNC6=O

InChI

InChI=1S/C25H17ClFN5O5S/c1-38(35,36)31-25(34)22-20(14-3-2-5-28-24(14)33)21-19(9-16(27)13-4-6-37-23(13)21)32(22)10-12-7-17-18(8-15(12)26)30-11-29-17/h2-9,11H,10H2,1H3,(H,28,33)(H,29,30)(H,31,34)

InChIKey

WOAFYIQAICBPPT-UHFFFAOYSA-N

Compound name

6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-N-methylsulfonyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxamide

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]+	554.06958	226.7
[M+Na]+	576.05152	241.4
[M-H]-	552.05502	236.2
[M+NH4]+	571.09612	233.9
[M+K]+	592.02546	235.1
[M+H-H2O]+	536.05956	221.0
[M+HCOO]-	598.06050	235.1
[M+CH3COO]-	612.07615	235.6
[M+Na-2H]-	574.03697	226.4
[M]+	553.06175	239.1
[M]-	553.06285	239.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.06958

226.7

[M+Na]+

576.05152

241.4

[M-H]-

552.05502

236.2

[M+NH4]+

571.09612

233.9

[M+K]+

592.02546

235.1

[M+H-H2O]+

536.05956

221.0

[M+HCOO]-

598.06050

235.1

[M+CH3COO]-

612.07615

235.6

[M+Na-2H]-

574.03697

226.4

[M]+

553.06175

239.1

[M]-

553.06285

239.1

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

Schembl13395276

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe