PubChemLite - Schembl6441271 (C28H22FN5O4S2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=NC(=NO5)CSC6=CC=CS6

InChI

InChI=1S/C28H22FN5O4S2/c29-20-9-8-18(26-31-21(32-38-26)16-40-22-7-4-14-39-22)24-23(20)19(15-30-24)25(35)28(37)34-12-10-33(11-13-34)27(36)17-5-2-1-3-6-17/h1-9,14-15,30H,10-13,16H2

InChIKey

UQEXHEMLOUTWOM-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[3-(thiophen-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1H-indol-3-yl]ethane-1,2-dione

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]+	576.11702	224.5
[M+Na]+	598.09896	233.7
[M-H]-	574.10246	235.7
[M+NH4]+	593.14356	227.2
[M+K]+	614.07290	228.1
[M+H-H2O]+	558.10700	217.9
[M+HCOO]-	620.10794	229.5
[M+CH3COO]-	634.12359	231.1
[M+Na-2H]-	596.08441	216.4
[M]+	575.10919	229.4
[M]-	575.11029	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.11702

224.5

[M+Na]+

598.09896

233.7

[M-H]-

574.10246

235.7

[M+NH4]+

593.14356

227.2

[M+K]+

614.07290

228.1

[M+H-H2O]+

558.10700

217.9

[M+HCOO]-

620.10794

229.5

[M+CH3COO]-

634.12359

231.1

[M+Na-2H]-

596.08441

216.4

[M]+

575.10919

229.4

[M]-

575.11029

229.4

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

Schembl6441271

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe