PubChemLite - Chembl389645 (C29H33N3O3)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H](CC1=CC=C(C=C1)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5

InChI

InChI=1S/C29H33N3O3/c1-19(2)25(16-20-8-11-24(33)12-9-20)31-29(34)21-10-13-27-26(17-21)30-28(22-14-15-35-18-22)32(27)23-6-4-3-5-7-23/h8-15,17-19,23,25,33H,3-7,16H2,1-2H3,(H,31,34)/t25-/m0/s1

InChIKey

NXHQHERDDCEFLO-VWLOTQADSA-N

Compound name

1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-1-(4-hydroxyphenyl)-3-methylbutan-2-yl]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]+	472.25948	214.6
[M+Na]+	494.24142	217.1
[M-H]-	470.24492	224.8
[M+NH4]+	489.28602	221.0
[M+K]+	510.21536	212.4
[M+H-H2O]+	454.24946	204.3
[M+HCOO]-	516.25040	228.4
[M+CH3COO]-	530.26605	221.1
[M+Na-2H]-	492.22687	209.4
[M]+	471.25165	213.5
[M]-	471.25275	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.25948

214.6

[M+Na]+

494.24142

217.1

[M-H]-

470.24492

224.8

[M+NH4]+

489.28602

221.0

[M+K]+

510.21536

212.4

[M+H-H2O]+

454.24946

204.3

[M+HCOO]-

516.25040

228.4

[M+CH3COO]-

530.26605

221.1

[M+Na-2H]-

492.22687

209.4

[M]+

471.25165

213.5

[M]-

471.25275

213.5

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

Chembl389645

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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