PubChemLite - Methyl n-[4-(4-chlorophenyl)-3-[[4-(1-cyclohexyl-5-isopropenyl-benzimidazol-2-yl)phenoxy]methyl]phenyl]carbamate (C37H36ClN3O3)

Structural Information

Molecular Formula

SMILES

CC(=C)C1=CC2=C(C=C1)N(C(=N2)C3=CC=C(C=C3)OCC4=C(C=CC(=C4)NC(=O)OC)C5=CC=C(C=C5)Cl)C6CCCCC6

InChI

InChI=1S/C37H36ClN3O3/c1-24(2)27-13-20-35-34(22-27)40-36(41(35)31-7-5-4-6-8-31)26-11-17-32(18-12-26)44-23-28-21-30(39-37(42)43-3)16-19-33(28)25-9-14-29(38)15-10-25/h9-22,31H,1,4-8,23H2,2-3H3,(H,39,42)

InChIKey

SEJPFDUGOJNNBK-UHFFFAOYSA-N

Compound name

methyl N-[4-(4-chlorophenyl)-3-[[4-(1-cyclohexyl-5-prop-1-en-2-ylbenzimidazol-2-yl)phenoxy]methyl]phenyl]carbamate

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]+	606.25178	251.1
[M+Na]+	628.23372	255.0
[M-H]-	604.23722	263.5
[M+NH4]+	623.27832	252.4
[M+K]+	644.20766	246.3
[M+H-H2O]+	588.24176	236.4
[M+HCOO]-	650.24270	260.5
[M+CH3COO]-	664.25835	255.2
[M+Na-2H]-	626.21917	244.9
[M]+	605.24395	253.0
[M]-	605.24505	253.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

606.25178

251.1

[M+Na]+

628.23372

255.0

[M-H]-

604.23722

263.5

[M+NH4]+

623.27832

252.4

[M+K]+

644.20766

246.3

[M+H-H2O]+

588.24176

236.4

[M+HCOO]-

650.24270

260.5

[M+CH3COO]-

664.25835

255.2

[M+Na-2H]-

626.21917

244.9

[M]+

605.24395

253.0

[M]-

605.24505

253.0

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

Methyl n-[4-(4-chlorophenyl)-3-[[4-(1-cyclohexyl-5-isopropenyl-benzimidazol-2-yl)phenoxy]methyl]phenyl]carbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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