PubChemLite - Schembl6442373 (C23H19FN6O4)

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)N

InChI

InChI=1S/C23H19FN6O4/c24-16-7-6-14(20-27-23(25)34-28-20)18-17(16)15(12-26-18)19(31)22(33)30-10-8-29(9-11-30)21(32)13-4-2-1-3-5-13/h1-7,12,26H,8-11H2,(H2,25,27,28)

InChIKey

OSARUBUNISEVJB-UHFFFAOYSA-N

Compound name

1-[7-(5-amino-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]+	463.15245	204.7
[M+Na]+	485.13439	211.0
[M-H]-	461.13789	211.2
[M+NH4]+	480.17899	207.2
[M+K]+	501.10833	205.6
[M+H-H2O]+	445.14243	192.6
[M+HCOO]-	507.14337	215.4
[M+CH3COO]-	521.15902	211.1
[M+Na-2H]-	483.11984	200.4
[M]+	462.14462	201.9
[M]-	462.14572	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.15245

204.7

[M+Na]+

485.13439

211.0

[M-H]-

461.13789

211.2

[M+NH4]+

480.17899

207.2

[M+K]+

501.10833

205.6

[M+H-H2O]+

445.14243

192.6

[M+HCOO]-

507.14337

215.4

[M+CH3COO]-

521.15902

211.1

[M+Na-2H]-

483.11984

200.4

[M]+

462.14462

201.9

[M]-

462.14572

201.9

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

Schembl6442373

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe