PubChemLite - Schembl14606885 (C36H32N8O2)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=CC(=C(C=C1)C2=CC=C(C=C2)C#N)COC3=CC=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C7=NNN=N7

InChI

InChI=1S/C36H32N8O2/c1-38-36(45)27-13-17-31(24-9-7-23(21-37)8-10-24)28(19-27)22-46-30-15-11-25(12-16-30)35-39-32-20-26(34-40-42-43-41-34)14-18-33(32)44(35)29-5-3-2-4-6-29/h7-20,29H,2-6,22H2,1H3,(H,38,45)(H,40,41,42,43)

InChIKey

FQAPJAASCFATIT-UHFFFAOYSA-N

Compound name

4-(4-cyanophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methylbenzamide

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]+	609.27211	236.8
[M+Na]+	631.25405	242.4
[M-H]-	607.25755	241.6
[M+NH4]+	626.29865	231.5
[M+K]+	647.22799	228.5
[M+H-H2O]+	591.26209	214.1
[M+HCOO]-	653.26303	242.9
[M+CH3COO]-	667.27868	237.4
[M+Na-2H]-	629.23950	231.3
[M]+	608.26428	228.1
[M]-	608.26538	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.27211

236.8

[M+Na]+

631.25405

242.4

[M-H]-

607.25755

241.6

[M+NH4]+

626.29865

231.5

[M+K]+

647.22799

228.5

[M+H-H2O]+

591.26209

214.1

[M+HCOO]-

653.26303

242.9

[M+CH3COO]-

667.27868

237.4

[M+Na-2H]-

629.23950

231.3

[M]+

608.26428

228.1

[M]-

608.26538

228.1

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

Schembl14606885

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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