PubChemLite - Schembl6445818 (C24H20FN5O5)

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)CO

InChI

InChI=1S/C24H20FN5O5/c25-17-7-6-15(22-27-18(13-31)35-28-22)20-19(17)16(12-26-20)21(32)24(34)30-10-8-29(9-11-30)23(33)14-4-2-1-3-5-14/h1-7,12,26,31H,8-11,13H2

InChIKey

HRPIXSVTCJNBRF-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[5-(hydroxymethyl)-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]+	478.15212	207.7
[M+Na]+	500.13406	213.7
[M-H]-	476.13756	213.1
[M+NH4]+	495.17866	209.3
[M+K]+	516.10800	208.4
[M+H-H2O]+	460.14210	195.8
[M+HCOO]-	522.14304	216.3
[M+CH3COO]-	536.15869	213.6
[M+Na-2H]-	498.11951	202.6
[M]+	477.14429	206.2
[M]-	477.14539	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.15212

207.7

[M+Na]+

500.13406

213.7

[M-H]-

476.13756

213.1

[M+NH4]+

495.17866

209.3

[M+K]+

516.10800

208.4

[M+H-H2O]+

460.14210

195.8

[M+HCOO]-

522.14304

216.3

[M+CH3COO]-

536.15869

213.6

[M+Na-2H]-

498.11951

202.6

[M]+

477.14429

206.2

[M]-

477.14539

206.2

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

Schembl6445818

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe