PubChemLite - Schembl1099818 (C28H31FN4O2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=C(N3CC5=CC=C(C=C5)F)C=C(C=C4)O

InChI

InChI=1S/C28H31FN4O2/c1-35-25-9-4-20(5-10-25)12-15-32-16-13-23(14-17-32)30-28-31-26-11-8-24(34)18-27(26)33(28)19-21-2-6-22(29)7-3-21/h2-11,18,23,34H,12-17,19H2,1H3,(H,30,31)

InChIKey

GJJYAIIDIMCSIM-UHFFFAOYSA-N

Compound name

3-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]amino]benzimidazol-5-ol

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]+	475.25038	221.1
[M+Na]+	497.23232	235.5
[M+NH4]+	492.27692	227.0
[M+K]+	513.20626	227.6
[M-H]-	473.23582	227.2
[M+Na-2H]-	495.21777	228.9
[M]+	474.24255	224.8
[M]-	474.24365	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.25038

221.1

[M+Na]+

497.23232

235.5

[M+NH4]+

492.27692

227.0

[M+K]+

513.20626

227.6

[M-H]-

473.23582

227.2

[M+Na-2H]-

495.21777

228.9

[M]+

474.24255

224.8

[M]-

474.24365

224.8

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

Schembl1099818

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe