PubChemLite - 1-cycloheptyl-2-[(2-fluoro-3-methyl-phenyl)methylamino]-n-[2-hydroxy-1-(hydroxymethyl)-1-methyl-ethyl]benzimidazole-5-carboxamide (C27H35FN4O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H35FN4O3/c1-18-8-7-9-20(24(18)28)15-29-26-30-22-14-19(25(35)31-27(2,16-33)17-34)12-13-23(22)32(26)21-10-5-3-4-6-11-21/h7-9,12-14,21,33-34H,3-6,10-11,15-17H2,1-2H3,(H,29,30)(H,31,35)

InChIKey

CPXGOKIYRNJHCE-UHFFFAOYSA-N

Compound name

1-cycloheptyl-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-[(2-fluoro-3-methylphenyl)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]+	483.27660	218.3
[M+Na]+	505.25854	220.6
[M-H]-	481.26204	223.5
[M+NH4]+	500.30314	223.6
[M+K]+	521.23248	219.5
[M+H-H2O]+	465.26658	207.5
[M+HCOO]-	527.26752	230.5
[M+CH3COO]-	541.28317	238.8
[M+Na-2H]-	503.24399	216.8
[M]+	482.26877	212.7
[M]-	482.26987	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.27660

218.3

[M+Na]+

505.25854

220.6

[M-H]-

481.26204

223.5

[M+NH4]+

500.30314

223.6

[M+K]+

521.23248

219.5

[M+H-H2O]+

465.26658

207.5

[M+HCOO]-

527.26752

230.5

[M+CH3COO]-

541.28317

238.8

[M+Na-2H]-

503.24399

216.8

[M]+

482.26877

212.7

[M]-

482.26987

212.7

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-fluoro-3-methyl-phenyl)methylamino]-n-[2-hydroxy-1-(hydroxymethyl)-1-methyl-ethyl]benzimidazole-5-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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