PubChemLite - Schembl6441346 (C29H24FN5O7S)

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)CS(=O)(=O)CC6=CC=CO6

InChI

InChI=1S/C29H24FN5O7S/c30-22-9-8-20(27-32-23(33-42-27)17-43(39,40)16-19-7-4-14-41-19)25-24(22)21(15-31-25)26(36)29(38)35-12-10-34(11-13-35)28(37)18-5-2-1-3-6-18/h1-9,14-15,31H,10-13,16-17H2

InChIKey

IVPVLQKAFNZTQR-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[3-(furan-2-ylmethylsulfonylmethyl)-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]+	606.14534	230.6
[M+Na]+	628.12728	237.5
[M-H]-	604.13078	242.8
[M+NH4]+	623.17188	229.1
[M+K]+	644.10122	235.3
[M+H-H2O]+	588.13532	223.0
[M+HCOO]-	650.13626	237.2
[M+CH3COO]-	664.15191	236.6
[M+Na-2H]-	626.11273	224.6
[M]+	605.13751	236.3
[M]-	605.13861	236.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

606.14534

230.6

[M+Na]+

628.12728

237.5

[M-H]-

604.13078

242.8

[M+NH4]+

623.17188

229.1

[M+K]+

644.10122

235.3

[M+H-H2O]+

588.13532

223.0

[M+HCOO]-

650.13626

237.2

[M+CH3COO]-

664.15191

236.6

[M+Na-2H]-

626.11273

224.6

[M]+

605.13751

236.3

[M]-

605.13861

236.3

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

Schembl6441346

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe