PubChemLite - Benzimidazole derivative 1 (C28H40N4O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=NC2=C(N1CC3CCCCC3)C=CC(=C2)C(=O)N4CCC(CC4)C(=O)NC5CC5

InChI

InChI=1S/C28H40N4O2/c1-28(2,3)27-30-23-17-21(9-12-24(23)32(27)18-19-7-5-4-6-8-19)26(34)31-15-13-20(14-16-31)25(33)29-22-10-11-22/h9,12,17,19-20,22H,4-8,10-11,13-16,18H2,1-3H3,(H,29,33)

InChIKey

UNNYHANBNOQKCU-UHFFFAOYSA-N

Compound name

1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazole-5-carbonyl]-N-cyclopropylpiperidine-4-carboxamide

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]+	465.32240	217.7
[M+Na]+	487.30434	220.2
[M-H]-	463.30784	225.2
[M+NH4]+	482.34894	219.2
[M+K]+	503.27828	213.3
[M+H-H2O]+	447.31238	207.2
[M+HCOO]-	509.31332	226.8
[M+CH3COO]-	523.32897	238.6
[M+Na-2H]-	485.28979	213.0
[M]+	464.31457	214.2
[M]-	464.31567	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.32240

217.7

[M+Na]+

487.30434

220.2

[M-H]-

463.30784

225.2

[M+NH4]+

482.34894

219.2

[M+K]+

503.27828

213.3

[M+H-H2O]+

447.31238

207.2

[M+HCOO]-

509.31332

226.8

[M+CH3COO]-

523.32897

238.6

[M+Na-2H]-

485.28979

213.0

[M]+

464.31457

214.2

[M]-

464.31567

214.2

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

Benzimidazole derivative 1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe