PubChemLite - (1e)-1-[[4-[2-(4-fluoro-1h-indol-3-yl)-2-oxo-acetyl]piperazin-1-yl]-phenyl-methylene]-3-isopropyl-urea (C25H26FN5O3)

Structural Information

Molecular Formula

SMILES

CC(C)NC(=O)/N=C(\C1=CC=CC=C1)/N2CCN(CC2)C(=O)C(=O)C3=CNC4=C3C(=CC=C4)F

InChI

InChI=1S/C25H26FN5O3/c1-16(2)28-25(34)29-23(17-7-4-3-5-8-17)30-11-13-31(14-12-30)24(33)22(32)18-15-27-20-10-6-9-19(26)21(18)20/h3-10,15-16,27H,11-14H2,1-2H3,(H,28,34)/b29-23+

InChIKey

JZDBFNAOTMAEDP-BYNJWEBRSA-N

Compound name

(1E)-1-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]-3-propan-2-ylurea

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]+	464.20925	209.0
[M+Na]+	486.19119	211.3
[M-H]-	462.19469	213.8
[M+NH4]+	481.23579	214.2
[M+K]+	502.16513	206.2
[M+H-H2O]+	446.19923	196.8
[M+HCOO]-	508.20017	221.9
[M+CH3COO]-	522.21582	237.9
[M+Na-2H]-	484.17664	206.0
[M]+	463.20142	204.6
[M]-	463.20252	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.20925

209.0

[M+Na]+

486.19119

211.3

[M-H]-

462.19469

213.8

[M+NH4]+

481.23579

214.2

[M+K]+

502.16513

206.2

[M+H-H2O]+

446.19923

196.8

[M+HCOO]-

508.20017

221.9

[M+CH3COO]-

522.21582

237.9

[M+Na-2H]-

484.17664

206.0

[M]+

463.20142

204.6

[M]-

463.20252

204.6

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

(1e)-1-[[4-[2-(4-fluoro-1h-indol-3-yl)-2-oxo-acetyl]piperazin-1-yl]-phenyl-methylene]-3-isopropyl-urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe