PubChemLite - 1-[(2r)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[4-fluoro-7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1h-indol-3-yl]ethane-1,2-dione (C25H19F4N5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H19F4N5O4/c1-13-12-33(22(36)14-5-3-2-4-6-14)9-10-34(13)23(37)20(35)16-11-30-19-15(7-8-17(26)18(16)19)21-31-24(38-32-21)25(27,28)29/h2-8,11,13,30H,9-10,12H2,1H3/t13-/m1/s1

InChIKey

APIIORSEDPHACR-CYBMUJFWSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-[5-(trifluoromethyl)-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]+	530.14458	220.0
[M+Na]+	552.12652	227.8
[M-H]-	528.13002	223.4
[M+NH4]+	547.17112	220.6
[M+K]+	568.10046	221.4
[M+H-H2O]+	512.13456	206.2
[M+HCOO]-	574.13550	224.8
[M+CH3COO]-	588.15115	225.0
[M+Na-2H]-	550.11197	213.4
[M]+	529.13675	216.3
[M]-	529.13785	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.14458

220.0

[M+Na]+

552.12652

227.8

[M-H]-

528.13002

223.4

[M+NH4]+

547.17112

220.6

[M+K]+

568.10046

221.4

[M+H-H2O]+

512.13456

206.2

[M+HCOO]-

574.13550

224.8

[M+CH3COO]-

588.15115

225.0

[M+Na-2H]-

550.11197

213.4

[M]+

529.13675

216.3

[M]-

529.13785

216.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe