PubChemLite - Chembl2315671 (C28H30FN5O5)

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)NCCN5CCOCC5

InChI

InChI=1S/C28H30FN5O5/c29-22-7-6-20(26(36)30-8-9-32-14-16-39-17-15-32)24-23(22)21(18-31-24)25(35)28(38)34-12-10-33(11-13-34)27(37)19-4-2-1-3-5-19/h1-7,18,31H,8-17H2,(H,30,36)

InChIKey

ZWDJSVZBOIVZHP-UHFFFAOYSA-N

Compound name

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2-morpholin-4-ylethyl)-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]+	536.23038	223.7
[M+Na]+	558.21232	223.8
[M-H]-	534.21582	228.4
[M+NH4]+	553.25692	221.7
[M+K]+	574.18626	219.0
[M+H-H2O]+	518.22036	209.8
[M+HCOO]-	580.22130	228.7
[M+CH3COO]-	594.23695	226.3
[M+Na-2H]-	556.19777	218.2
[M]+	535.22255	217.1
[M]-	535.22365	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.23038

223.7

[M+Na]+

558.21232

223.8

[M-H]-

534.21582

228.4

[M+NH4]+

553.25692

221.7

[M+K]+

574.18626

219.0

[M+H-H2O]+

518.22036

209.8

[M+HCOO]-

580.22130

228.7

[M+CH3COO]-

594.23695

226.3

[M+Na-2H]-

556.19777

218.2

[M]+

535.22255

217.1

[M]-

535.22365

217.1

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

Chembl2315671

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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