PubChemLite - Chembl443828 (C28H28N4O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NCCC4=CNC5=C4C=C(C=C5)O)N=C2C6=COC=C6

InChI

InChI=1S/C28H28N4O3/c33-22-7-8-24-23(15-22)19(16-30-24)10-12-29-28(34)18-6-9-26-25(14-18)31-27(20-11-13-35-17-20)32(26)21-4-2-1-3-5-21/h6-9,11,13-17,21,30,33H,1-5,10,12H2,(H,29,34)

InChIKey

OUQKLMZCFCDWTP-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-(furan-3-yl)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]benzimidazole-5-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]+	469.22344	205.9
[M+Na]+	491.20538	211.9
[M-H]-	467.20888	216.4
[M+NH4]+	486.24998	213.8
[M+K]+	507.17932	205.6
[M+H-H2O]+	451.21342	196.8
[M+HCOO]-	513.21436	221.4
[M+CH3COO]-	527.23001	213.7
[M+Na-2H]-	489.19083	202.8
[M]+	468.21561	206.3
[M]-	468.21671	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.22344

205.9

[M+Na]+

491.20538

211.9

[M-H]-

467.20888

216.4

[M+NH4]+

486.24998

213.8

[M+K]+

507.17932

205.6

[M+H-H2O]+

451.21342

196.8

[M+HCOO]-

513.21436

221.4

[M+CH3COO]-

527.23001

213.7

[M+Na-2H]-

489.19083

202.8

[M]+

468.21561

206.3

[M]-

468.21671

206.3

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

Chembl443828

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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