PubChemLite - Chembl380002 (C38H37ClFN3O4)

Structural Information

Molecular Formula

SMILES

CC(C)N(C1=CC(=C(C=C1)C2=CC=C(C=C2)Cl)COC3=CC(=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C(=O)O)F)C(=O)C

InChI

InChI=1S/C38H37ClFN3O4/c1-23(2)42(24(3)44)30-14-16-32(25-9-12-28(39)13-10-25)27(19-30)22-47-31-15-17-33(34(40)21-31)37-41-35-20-26(38(45)46)11-18-36(35)43(37)29-7-5-4-6-8-29/h9-21,23,29H,4-8,22H2,1-3H3,(H,45,46)

InChIKey

POVCNXAUBXAKLO-UHFFFAOYSA-N

Compound name

2-[4-[[5-[acetyl(propan-2-yl)amino]-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

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]+	654.25295	257.3
[M+Na]+	676.23489	260.4
[M-H]-	652.23839	268.8
[M+NH4]+	671.27949	256.6
[M+K]+	692.20883	253.7
[M+H-H2O]+	636.24293	242.5
[M+HCOO]-	698.24387	263.6
[M+CH3COO]-	712.25952	260.5
[M+Na-2H]-	674.22034	248.2
[M]+	653.24512	259.8
[M]-	653.24622	259.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

654.25295

257.3

[M+Na]+

676.23489

260.4

[M-H]-

652.23839

268.8

[M+NH4]+

671.27949

256.6

[M+K]+

692.20883

253.7

[M+H-H2O]+

636.24293

242.5

[M+HCOO]-

698.24387

263.6

[M+CH3COO]-

712.25952

260.5

[M+Na-2H]-

674.22034

248.2

[M]+

653.24512

259.8

[M]-

653.24622

259.8

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

Chembl380002

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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