PubChemLite - [2-(diethylamino)-2-oxo-ethyl] 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1h-indol-7-yl]-1h-pyrazole-3-carboxylate (C31H31FN6O6)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=O)COC(=O)C1=CC(=NN1)C2=C3C(=C(C=C2)F)C(=CN3)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C31H31FN6O6/c1-3-36(4-2)25(39)18-44-31(43)24-16-23(34-35-24)20-10-11-22(32)26-21(17-33-27(20)26)28(40)30(42)38-14-12-37(13-15-38)29(41)19-8-6-5-7-9-19/h5-11,16-17,33H,3-4,12-15,18H2,1-2H3,(H,34,35)

InChIKey

VKUXSLWXHRPHPG-UHFFFAOYSA-N

Compound name

[2-(diethylamino)-2-oxoethyl] 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-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]+	603.23618	233.8
[M+Na]+	625.21812	234.6
[M-H]-	601.22162	239.3
[M+NH4]+	620.26272	231.4
[M+K]+	641.19206	230.6
[M+H-H2O]+	585.22616	221.5
[M+HCOO]-	647.22710	241.1
[M+CH3COO]-	661.24275	258.7
[M+Na-2H]-	623.20357	225.5
[M]+	602.22835	233.3
[M]-	602.22945	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.23618

233.8

[M+Na]+

625.21812

234.6

[M-H]-

601.22162

239.3

[M+NH4]+

620.26272

231.4

[M+K]+

641.19206

230.6

[M+H-H2O]+

585.22616

221.5

[M+HCOO]-

647.22710

241.1

[M+CH3COO]-

661.24275

258.7

[M+Na-2H]-

623.20357

225.5

[M]+

602.22835

233.3

[M]-

602.22945

233.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe