PubChemLite - Schembl6444069 (C24H20FN5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H20FN5O4/c1-14-12-29(23(32)15-5-3-2-4-6-15)9-10-30(14)24(33)21(31)17-11-26-20-16(22-27-13-34-28-22)7-8-18(25)19(17)20/h2-8,11,13-14,26H,9-10,12H2,1H3/t14-/m1/s1

InChIKey

PEBUJCZROOSWLW-CQSZACIVSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(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]+	462.15721	206.5
[M+Na]+	484.13915	213.3
[M-H]-	460.14265	213.0
[M+NH4]+	479.18375	209.5
[M+K]+	500.11309	207.8
[M+H-H2O]+	444.14719	194.2
[M+HCOO]-	506.14813	216.3
[M+CH3COO]-	520.16378	213.1
[M+Na-2H]-	482.12460	201.2
[M]+	461.14938	205.3
[M]-	461.15048	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.15721

206.5

[M+Na]+

484.13915

213.3

[M-H]-

460.14265

213.0

[M+NH4]+

479.18375

209.5

[M+K]+

500.11309

207.8

[M+H-H2O]+

444.14719

194.2

[M+HCOO]-

506.14813

216.3

[M+CH3COO]-

520.16378

213.1

[M+Na-2H]-

482.12460

201.2

[M]+

461.14938

205.3

[M]-

461.15048

205.3

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

Schembl6444069

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe