PubChemLite - Ethyl 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1h-indol-7-yl]-1h-pyrazole-4-carboxylate (C27H24FN5O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(NN=C1)C2=C3C(=C(C=C2)F)C(=CN3)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C27H24FN5O5/c1-2-38-27(37)19-15-30-31-22(19)17-8-9-20(28)21-18(14-29-23(17)21)24(34)26(36)33-12-10-32(11-13-33)25(35)16-6-4-3-5-7-16/h3-9,14-15,29H,2,10-13H2,1H3,(H,30,31)

InChIKey

CLVJAQBCQBSTHH-UHFFFAOYSA-N

Compound name

ethyl 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-4-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]+	518.18343	217.7
[M+Na]+	540.16537	221.8
[M-H]-	516.16887	222.2
[M+NH4]+	535.20997	218.7
[M+K]+	556.13931	215.5
[M+H-H2O]+	500.17341	205.5
[M+HCOO]-	562.17435	225.4
[M+CH3COO]-	576.19000	222.1
[M+Na-2H]-	538.15082	210.5
[M]+	517.17560	215.2
[M]-	517.17670	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.18343

217.7

[M+Na]+

540.16537

221.8

[M-H]-

516.16887

222.2

[M+NH4]+

535.20997

218.7

[M+K]+

556.13931

215.5

[M+H-H2O]+

500.17341

205.5

[M+HCOO]-

562.17435

225.4

[M+CH3COO]-

576.19000

222.1

[M+Na-2H]-

538.15082

210.5

[M]+

517.17560

215.2

[M]-

517.17670

215.2

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

Ethyl 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1h-indol-7-yl]-1h-pyrazole-4-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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