PubChemLite - 1-piperidinecarboxylic acid, 4-[[[3-[2-(4-benzoyl-1-piperazinyl)-1,2-dioxoethyl]-4-fluoro-1h-indol-7-yl]carbonyl]amino]-, ethyl ester (C30H32FN5O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)N1CCC(CC1)NC(=O)C2=C3C(=C(C=C2)F)C(=CN3)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C30H32FN5O6/c1-2-42-30(41)36-12-10-20(11-13-36)33-27(38)21-8-9-23(31)24-22(18-32-25(21)24)26(37)29(40)35-16-14-34(15-17-35)28(39)19-6-4-3-5-7-19/h3-9,18,20,32H,2,10-17H2,1H3,(H,33,38)

InChIKey

CLMIJYSDJHKZEU-UHFFFAOYSA-N

Compound name

ethyl 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carbonyl]amino]piperidine-1-carboxylate

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]+	578.24092	231.1
[M+Na]+	600.22286	230.5
[M-H]-	576.22636	235.5
[M+NH4]+	595.26746	228.8
[M+K]+	616.19680	225.9
[M+H-H2O]+	560.23090	217.7
[M+HCOO]-	622.23184	235.7
[M+CH3COO]-	636.24749	254.0
[M+Na-2H]-	598.20831	223.7
[M]+	577.23309	225.1
[M]-	577.23419	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.24092

231.1

[M+Na]+

600.22286

230.5

[M-H]-

576.22636

235.5

[M+NH4]+

595.26746

228.8

[M+K]+

616.19680

225.9

[M+H-H2O]+

560.23090

217.7

[M+HCOO]-

622.23184

235.7

[M+CH3COO]-

636.24749

254.0

[M+Na-2H]-

598.20831

223.7

[M]+

577.23309

225.1

[M]-

577.23419

225.1

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

1-piperidinecarboxylic acid, 4-[[[3-[2-(4-benzoyl-1-piperazinyl)-1,2-dioxoethyl]-4-fluoro-1h-indol-7-yl]carbonyl]amino]-, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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