PubChemLite - Schembl6446087 (C26H23FN6O4)

Structural Information

Molecular Formula

SMILES

C1CC1NC2=NC(=NO2)C3=C4C(=C(C=C3)F)C(=CN4)C(=O)C(=O)N5CCN(CC5)C(=O)C6=CC=CC=C6

InChI

InChI=1S/C26H23FN6O4/c27-19-9-8-17(23-30-26(37-31-23)29-16-6-7-16)21-20(19)18(14-28-21)22(34)25(36)33-12-10-32(11-13-33)24(35)15-4-2-1-3-5-15/h1-5,8-9,14,16,28H,6-7,10-13H2,(H,29,30,31)

InChIKey

XYZJOKLLLFMBSI-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[7-[5-(cyclopropylamino)-1,2,4-oxadiazol-3-yl]-4-fluoro-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]+	503.18376	215.5
[M+Na]+	525.16570	222.2
[M-H]-	501.16920	224.4
[M+NH4]+	520.21030	212.3
[M+K]+	541.13964	214.7
[M+H-H2O]+	485.17374	204.5
[M+HCOO]-	547.17468	226.5
[M+CH3COO]-	561.19033	220.7
[M+Na-2H]-	523.15115	210.6
[M]+	502.17593	215.4
[M]-	502.17703	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.18376

215.5

[M+Na]+

525.16570

222.2

[M-H]-

501.16920

224.4

[M+NH4]+

520.21030

212.3

[M+K]+

541.13964

214.7

[M+H-H2O]+

485.17374

204.5

[M+HCOO]-

547.17468

226.5

[M+CH3COO]-

561.19033

220.7

[M+Na-2H]-

523.15115

210.6

[M]+

502.17593

215.4

[M]-

502.17703

215.4

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

Schembl6446087

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe