PubChemLite - Schembl6442062 (C29H22FN5O4S)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C(=O)NC5=NC6=CC=CC=C6S5

InChI

InChI=1S/C29H22FN5O4S/c30-20-11-10-18(26(37)33-29-32-21-8-4-5-9-22(21)40-29)24-23(20)19(16-31-24)25(36)28(39)35-14-12-34(13-15-35)27(38)17-6-2-1-3-7-17/h1-11,16,31H,12-15H2,(H,32,33,37)

InChIKey

GWCYBJBEDIWCKQ-UHFFFAOYSA-N

Compound name

N-(1,3-benzothiazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-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]+	556.14491	223.6
[M+Na]+	578.12685	229.5
[M-H]-	554.13035	231.7
[M+NH4]+	573.17145	226.8
[M+K]+	594.10079	222.6
[M+H-H2O]+	538.13489	213.5
[M+HCOO]-	600.13583	231.2
[M+CH3COO]-	614.15148	229.0
[M+Na-2H]-	576.11230	219.9
[M]+	555.13708	224.5
[M]-	555.13818	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.14491

223.6

[M+Na]+

578.12685

229.5

[M-H]-

554.13035

231.7

[M+NH4]+

573.17145

226.8

[M+K]+

594.10079

222.6

[M+H-H2O]+

538.13489

213.5

[M+HCOO]-

600.13583

231.2

[M+CH3COO]-

614.15148

229.0

[M+Na-2H]-

576.11230

219.9

[M]+

555.13708

224.5

[M]-

555.13818

224.5

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

Schembl6442062

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe