PubChemLite - Schembl6441178 (C29H23FN6O4S)

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=CC=N6

InChI

InChI=1S/C29H23FN6O4S/c30-21-10-9-19(27-33-22(34-40-27)17-41-23-8-4-5-11-31-23)25-24(21)20(16-32-25)26(37)29(39)36-14-12-35(13-15-36)28(38)18-6-2-1-3-7-18/h1-11,16,32H,12-15,17H2

InChIKey

OVSMMLIVPSBIKU-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[3-(pyridin-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]+	571.15584	226.7
[M+Na]+	593.13778	233.2
[M-H]-	569.14128	235.0
[M+NH4]+	588.18238	224.5
[M+K]+	609.11172	226.3
[M+H-H2O]+	553.14582	214.9
[M+HCOO]-	615.14676	231.0
[M+CH3COO]-	629.16241	231.2
[M+Na-2H]-	591.12323	220.2
[M]+	570.14801	227.6
[M]-	570.14911	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.15584

226.7

[M+Na]+

593.13778

233.2

[M-H]-

569.14128

235.0

[M+NH4]+

588.18238

224.5

[M+K]+

609.11172

226.3

[M+H-H2O]+

553.14582

214.9

[M+HCOO]-

615.14676

231.0

[M+CH3COO]-

629.16241

231.2

[M+Na-2H]-

591.12323

220.2

[M]+

570.14801

227.6

[M]-

570.14911

227.6

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

Schembl6441178

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe