PubChemLite - 1-cycloheptyl-2-[(2,3-dimethylphenyl)methylamino]-n-(2-hydroxy-1-methyl-ethyl)benzimidazole-5-carboxamide (C27H36N4O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)CNC2=NC3=C(N2C4CCCCCC4)C=CC(=C3)C(=O)NC(C)CO)C

InChI

InChI=1S/C27H36N4O2/c1-18-9-8-10-22(20(18)3)16-28-27-30-24-15-21(26(33)29-19(2)17-32)13-14-25(24)31(27)23-11-6-4-5-7-12-23/h8-10,13-15,19,23,32H,4-7,11-12,16-17H2,1-3H3,(H,28,30)(H,29,33)

InChIKey

COMCAMLSOWPZSX-UHFFFAOYSA-N

Compound name

1-cycloheptyl-2-[(2,3-dimethylphenyl)methylamino]-N-(1-hydroxypropan-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]+	449.29108	214.0
[M+Na]+	471.27302	216.5
[M-H]-	447.27652	221.6
[M+NH4]+	466.31762	221.3
[M+K]+	487.24696	215.2
[M+H-H2O]+	431.28106	203.5
[M+HCOO]-	493.28200	229.1
[M+CH3COO]-	507.29765	220.1
[M+Na-2H]-	469.25847	210.9
[M]+	448.28325	209.6
[M]-	448.28435	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.29108

214.0

[M+Na]+

471.27302

216.5

[M-H]-

447.27652

221.6

[M+NH4]+

466.31762

221.3

[M+K]+

487.24696

215.2

[M+H-H2O]+

431.28106

203.5

[M+HCOO]-

493.28200

229.1

[M+CH3COO]-

507.29765

220.1

[M+Na-2H]-

469.25847

210.9

[M]+

448.28325

209.6

[M]-

448.28435

209.6

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

1-cycloheptyl-2-[(2,3-dimethylphenyl)methylamino]-n-(2-hydroxy-1-methyl-ethyl)benzimidazole-5-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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