PubChemLite - 1-[7-(5-amino-1,2,4-oxadiazol-3-yl)-4-fluoro-1h-indol-3-yl]-2-[(2r)-4-benzoyl-2-methyl-piperazin-1-yl]ethane-1,2-dione (C24H21FN6O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C(C=CC(=C23)F)C4=NOC(=N4)N)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C24H21FN6O4/c1-13-12-30(22(33)14-5-3-2-4-6-14)9-10-31(13)23(34)20(32)16-11-27-19-15(7-8-17(25)18(16)19)21-28-24(26)35-29-21/h2-8,11,13,27H,9-10,12H2,1H3,(H2,26,28,29)/t13-/m1/s1

InChIKey

NCUWZHURKCQMOY-CYBMUJFWSA-N

Compound name

1-[7-(5-amino-1,2,4-oxadiazol-3-yl)-4-fluoro-1H-indol-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-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	210.5
[M+Na]+	499.15005	217.3
[M-H]-	475.15355	217.2
[M+NH4]+	494.19465	212.7
[M+K]+	515.12399	211.7
[M+H-H2O]+	459.15809	198.6
[M+HCOO]-	521.15903	220.9
[M+CH3COO]-	535.17468	216.7
[M+Na-2H]-	497.13550	204.9
[M]+	476.16028	208.5
[M]-	476.16138	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.16811

210.5

[M+Na]+

499.15005

217.3

[M-H]-

475.15355

217.2

[M+NH4]+

494.19465

212.7

[M+K]+

515.12399

211.7

[M+H-H2O]+

459.15809

198.6

[M+HCOO]-

521.15903

220.9

[M+CH3COO]-

535.17468

216.7

[M+Na-2H]-

497.13550

204.9

[M]+

476.16028

208.5

[M]-

476.16138

208.5

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

1-[7-(5-amino-1,2,4-oxadiazol-3-yl)-4-fluoro-1h-indol-3-yl]-2-[(2r)-4-benzoyl-2-methyl-piperazin-1-yl]ethane-1,2-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe