PubChemLite - 705946-27-6 (C26H28FN5O)

Structural Information

Molecular Formula

SMILES

CCN1CCC(CC1)NC2=CC\3=C(C=C2)NC(=O)/C3=C(/C4=CC(=CC=C4)F)\C5=NC=C(N5)C

InChI

InChI=1S/C26H28FN5O/c1-3-32-11-9-19(10-12-32)30-20-7-8-22-21(14-20)24(26(33)31-22)23(25-28-15-16(2)29-25)17-5-4-6-18(27)13-17/h4-8,13-15,19,30H,3,9-12H2,1-2H3,(H,28,29)(H,31,33)/b24-23-

InChIKey

DMQYDVBIPXAAJA-VHXPQNKSSA-N

Compound name

(3Z)-5-[(1-ethylpiperidin-4-yl)amino]-3-[(3-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-1H-indol-2-one

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]+	446.23506	209.1
[M+Na]+	468.21700	213.7
[M-H]-	444.22050	213.7
[M+NH4]+	463.26160	215.0
[M+K]+	484.19094	203.9
[M+H-H2O]+	428.22504	196.7
[M+HCOO]-	490.22598	218.7
[M+CH3COO]-	504.24163	214.3
[M+Na-2H]-	466.20245	202.3
[M]+	445.22723	200.7
[M]-	445.22833	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.23506

209.1

[M+Na]+

468.21700

213.7

[M-H]-

444.22050

213.7

[M+NH4]+

463.26160

215.0

[M+K]+

484.19094

203.9

[M+H-H2O]+

428.22504

196.7

[M+HCOO]-

490.22598

218.7

[M+CH3COO]-

504.24163

214.3

[M+Na-2H]-

466.20245

202.3

[M]+

445.22723

200.7

[M]-

445.22833

200.7

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

705946-27-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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