PubChemLite - Schembl6445461 (C24H21FN6O4)

Structural Information

Molecular Formula

SMILES

CNC1=NC(=NO1)C2=C3C(=C(C=C2)F)C(=CN3)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C24H21FN6O4/c1-26-24-28-21(29-35-24)15-7-8-17(25)18-16(13-27-19(15)18)20(32)23(34)31-11-9-30(10-12-31)22(33)14-5-3-2-4-6-14/h2-8,13,27H,9-12H2,1H3,(H,26,28,29)

InChIKey

CGDYVPRNOHKHKT-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[5-(methylamino)-1,2,4-oxadiazol-3-yl]-1H-indol-3-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]+	477.16811	208.4
[M+Na]+	499.15005	214.3
[M-H]-	475.15355	215.1
[M+NH4]+	494.19465	210.5
[M+K]+	515.12399	208.9
[M+H-H2O]+	459.15809	196.1
[M+HCOO]-	521.15903	219.4
[M+CH3COO]-	535.17468	214.6
[M+Na-2H]-	497.13550	204.5
[M]+	476.16028	206.8
[M]-	476.16138	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.16811

208.4

[M+Na]+

499.15005

214.3

[M-H]-

475.15355

215.1

[M+NH4]+

494.19465

210.5

[M+K]+

515.12399

208.9

[M+H-H2O]+

459.15809

196.1

[M+HCOO]-

521.15903

219.4

[M+CH3COO]-

535.17468

214.6

[M+Na-2H]-

497.13550

204.5

[M]+

476.16028

206.8

[M]-

476.16138

206.8

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

Schembl6445461

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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