PubChemLite - 1-cycloheptyl-2-[(2,3-dimethylphenyl)methylamino]-n-[2-hydroxy-1-(hydroxymethyl)-1-methyl-ethyl]benzimidazole-5-carboxamide (C28H38N4O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H38N4O3/c1-19-9-8-10-22(20(19)2)16-29-27-30-24-15-21(26(35)31-28(3,17-33)18-34)13-14-25(24)32(27)23-11-6-4-5-7-12-23/h8-10,13-15,23,33-34H,4-7,11-12,16-18H2,1-3H3,(H,29,30)(H,31,35)

InChIKey

RRPCRIQSXGMWMZ-UHFFFAOYSA-N

Compound name

1-cycloheptyl-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-[(2,3-dimethylphenyl)methylamino]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]+	479.30168	221.3
[M+Na]+	501.28362	223.1
[M-H]-	477.28712	227.6
[M+NH4]+	496.32822	226.8
[M+K]+	517.25756	222.3
[M+H-H2O]+	461.29166	211.3
[M+HCOO]-	523.29260	234.1
[M+CH3COO]-	537.30825	239.1
[M+Na-2H]-	499.26907	219.8
[M]+	478.29385	216.9
[M]-	478.29495	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.30168

221.3

[M+Na]+

501.28362

223.1

[M-H]-

477.28712

227.6

[M+NH4]+

496.32822

226.8

[M+K]+

517.25756

222.3

[M+H-H2O]+

461.29166

211.3

[M+HCOO]-

523.29260

234.1

[M+CH3COO]-

537.30825

239.1

[M+Na-2H]-

499.26907

219.8

[M]+

478.29385

216.9

[M]-

478.29495

216.9

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-(hydroxymethyl)-1-methyl-ethyl]benzimidazole-5-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe