PubChemLite - Schembl12151972 (C25H27FN4O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=NCCOCCO)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CC=C4)F

InChI

InChI=1S/C25H27FN4O4/c26-20-7-4-8-21-22(20)19(17-28-21)23(32)25(33)30-12-10-29(11-13-30)24(18-5-2-1-3-6-18)27-9-15-34-16-14-31/h1-8,17,28,31H,9-16H2

InChIKey

PDWGFJIIJFHPQJ-UHFFFAOYSA-N

Compound name

1-(4-fluoro-1H-indol-3-yl)-2-[4-[N-[2-(2-hydroxyethoxy)ethyl]-C-phenylcarbonimidoyl]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]+	467.20891	209.6
[M+Na]+	489.19085	212.3
[M-H]-	465.19435	212.7
[M+NH4]+	484.23545	214.2
[M+K]+	505.16479	206.2
[M+H-H2O]+	449.19889	197.0
[M+HCOO]-	511.19983	221.8
[M+CH3COO]-	525.21548	232.7
[M+Na-2H]-	487.17630	207.4
[M]+	466.20108	207.1
[M]-	466.20218	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.20891

209.6

[M+Na]+

489.19085

212.3

[M-H]-

465.19435

212.7

[M+NH4]+

484.23545

214.2

[M+K]+

505.16479

206.2

[M+H-H2O]+

449.19889

197.0

[M+HCOO]-

511.19983

221.8

[M+CH3COO]-

525.21548

232.7

[M+Na-2H]-

487.17630

207.4

[M]+

466.20108

207.1

[M]-

466.20218

207.1

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

Schembl12151972

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe