PubChemLite - Schembl6442505 (C33H30FN5O5)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C3=C4C(=C(C=C3)F)C(=CN4)C(=O)C(=O)N5CCN(CC5)C(=O)C6=CC=CC=C6

InChI

InChI=1S/C33H30FN5O5/c34-26-12-11-24(32(43)38-17-13-36(14-18-38)30(41)22-7-3-1-4-8-22)28-27(26)25(21-35-28)29(40)33(44)39-19-15-37(16-20-39)31(42)23-9-5-2-6-10-23/h1-12,21,35H,13-20H2

InChIKey

SBDRAKPZOTZVPO-UHFFFAOYSA-N

Compound name

1-[7-(4-benzoylpiperazine-1-carbonyl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-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]+	596.23038	235.3
[M+Na]+	618.21232	235.2
[M-H]-	594.21582	241.1
[M+NH4]+	613.25692	230.3
[M+K]+	634.18626	228.3
[M+H-H2O]+	578.22036	219.7
[M+HCOO]-	640.22130	237.1
[M+CH3COO]-	654.23695	236.4
[M+Na-2H]-	616.19777	227.2
[M]+	595.22255	227.0
[M]-	595.22365	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.23038

235.3

[M+Na]+

618.21232

235.2

[M-H]-

594.21582

241.1

[M+NH4]+

613.25692

230.3

[M+K]+

634.18626

228.3

[M+H-H2O]+

578.22036

219.7

[M+HCOO]-

640.22130

237.1

[M+CH3COO]-

654.23695

236.4

[M+Na-2H]-

616.19777

227.2

[M]+

595.22255

227.0

[M]-

595.22365

227.0

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

Schembl6442505

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe