PubChemLite - Schembl6441380 (C24H21FN6O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=NOC(=N5)CN

InChI

InChI=1S/C24H21FN6O4/c25-17-7-6-15(22-28-18(12-26)35-29-22)20-19(17)16(13-27-20)21(32)24(34)31-10-8-30(9-11-31)23(33)14-4-2-1-3-5-14/h1-7,13,27H,8-12,26H2

InChIKey

FATKCOHAJVBZRJ-UHFFFAOYSA-N

Compound name

1-[7-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-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]+	477.16811	208.8
[M+Na]+	499.15005	214.6
[M-H]-	475.15355	215.0
[M+NH4]+	494.19465	210.6
[M+K]+	515.12399	209.0
[M+H-H2O]+	459.15809	196.5
[M+HCOO]-	521.15903	219.1
[M+CH3COO]-	535.17468	214.7
[M+Na-2H]-	497.13550	204.0
[M]+	476.16028	206.3
[M]-	476.16138	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.16811

208.8

[M+Na]+

499.15005

214.6

[M-H]-

475.15355

215.0

[M+NH4]+

494.19465

210.6

[M+K]+

515.12399

209.0

[M+H-H2O]+

459.15809

196.5

[M+HCOO]-

521.15903

219.1

[M+CH3COO]-

535.17468

214.7

[M+Na-2H]-

497.13550

204.0

[M]+

476.16028

206.3

[M]-

476.16138

206.3

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

Schembl6441380

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe