PubChemLite - Schembl6441405 (C24H20FN5O5)

Structural Information

Molecular Formula

SMILES

COC1=NC(=NO1)C2=C3C(=C(C=C2)F)C(=CN3)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C24H20FN5O5/c1-34-24-27-21(28-35-24)15-7-8-17(25)18-16(13-26-19(15)18)20(31)23(33)30-11-9-29(10-12-30)22(32)14-5-3-2-4-6-14/h2-8,13,26H,9-12H2,1H3

InChIKey

ROADLLYZVWSKNS-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methoxy-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	208.0
[M+Na]+	500.13406	214.4
[M-H]-	476.13756	214.6
[M+NH4]+	495.17866	210.2
[M+K]+	516.10800	209.8
[M+H-H2O]+	460.14210	195.7
[M+HCOO]-	522.14304	218.0
[M+CH3COO]-	536.15869	214.5
[M+Na-2H]-	498.11951	203.1
[M]+	477.14429	208.1
[M]-	477.14539	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.15212

208.0

[M+Na]+

500.13406

214.4

[M-H]-

476.13756

214.6

[M+NH4]+

495.17866

210.2

[M+K]+

516.10800

209.8

[M+H-H2O]+

460.14210

195.7

[M+HCOO]-

522.14304

218.0

[M+CH3COO]-

536.15869

214.5

[M+Na-2H]-

498.11951

203.1

[M]+

477.14429

208.1

[M]-

477.14539

208.1

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

Schembl6441405

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe