PubChemLite - Schembl12151876 (C26H22FN5O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=NC2=CN=CC=C2)C3=CC=CC=C3)C(=O)C(=O)C4=CNC5=C4C(=CC=C5)F

InChI

InChI=1S/C26H22FN5O2/c27-21-9-4-10-22-23(21)20(17-29-22)24(33)26(34)32-14-12-31(13-15-32)25(18-6-2-1-3-7-18)30-19-8-5-11-28-16-19/h1-11,16-17,29H,12-15H2

InChIKey

IWBYIYXBHFUZKY-UHFFFAOYSA-N

Compound name

1-(4-fluoro-1H-indol-3-yl)-2-[4-(C-phenyl-N-pyridin-3-ylcarbonimidoyl)piperazin-1-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]+	456.18303	207.0
[M+Na]+	478.16497	211.2
[M-H]-	454.16847	213.4
[M+NH4]+	473.20957	210.7
[M+K]+	494.13891	203.1
[M+H-H2O]+	438.17301	192.5
[M+HCOO]-	500.17395	219.5
[M+CH3COO]-	514.18960	212.7
[M+Na-2H]-	476.15042	206.5
[M]+	455.17520	201.6
[M]-	455.17630	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.18303

207.0

[M+Na]+

478.16497

211.2

[M-H]-

454.16847

213.4

[M+NH4]+

473.20957

210.7

[M+K]+

494.13891

203.1

[M+H-H2O]+

438.17301

192.5

[M+HCOO]-

500.17395

219.5

[M+CH3COO]-

514.18960

212.7

[M+Na-2H]-

476.15042

206.5

[M]+

455.17520

201.6

[M]-

455.17630

201.6

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

Schembl12151876

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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