PubChemLite - Schembl6445422 (C28H24FN3O4)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CNC2=C(C=C1)C3=CC=C(C=C3)F)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C28H24FN3O4/c1-36-23-12-11-21(18-7-9-20(29)10-8-18)25-24(23)22(17-30-25)26(33)28(35)32-15-13-31(14-16-32)27(34)19-5-3-2-4-6-19/h2-12,17,30H,13-16H2,1H3

InChIKey

PKQXEQAFSARYHY-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[7-(4-fluorophenyl)-4-methoxy-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]+	486.18236	216.0
[M+Na]+	508.16430	220.8
[M-H]-	484.16780	222.8
[M+NH4]+	503.20890	219.7
[M+K]+	524.13824	213.8
[M+H-H2O]+	468.17234	202.6
[M+HCOO]-	530.17328	226.8
[M+CH3COO]-	544.18893	221.6
[M+Na-2H]-	506.14975	211.8
[M]+	485.17453	213.1
[M]-	485.17563	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.18236

216.0

[M+Na]+

508.16430

220.8

[M-H]-

484.16780

222.8

[M+NH4]+

503.20890

219.7

[M+K]+

524.13824

213.8

[M+H-H2O]+

468.17234

202.6

[M+HCOO]-

530.17328

226.8

[M+CH3COO]-

544.18893

221.6

[M+Na-2H]-

506.14975

211.8

[M]+

485.17453

213.1

[M]-

485.17563

213.1

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

Schembl6445422

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe