PubChemLite - Chembl379435 (C38H35ClFN3O5)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=C(C=C(C=C4)OCC5=C(C=CC(=C5)C(=O)N6CCOCC6)C7=CC=C(C=C7)Cl)F

InChI

InChI=1S/C38H35ClFN3O5/c39-28-10-6-24(7-11-28)31-13-8-25(37(44)42-16-18-47-19-17-42)20-27(31)23-48-30-12-14-32(33(40)22-30)36-41-34-21-26(38(45)46)9-15-35(34)43(36)29-4-2-1-3-5-29/h6-15,20-22,29H,1-5,16-19,23H2,(H,45,46)

InChIKey

MSIXHHQWTQNSCX-UHFFFAOYSA-N

Compound name

2-[4-[[2-(4-chlorophenyl)-5-(morpholine-4-carbonyl)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]+	668.23218	258.1
[M+Na]+	690.21412	260.5
[M-H]-	666.21762	269.6
[M+NH4]+	685.25872	252.9
[M+K]+	706.18806	253.6
[M+H-H2O]+	650.22216	241.1
[M+HCOO]-	712.22310	258.4
[M+CH3COO]-	726.23875	259.6
[M+Na-2H]-	688.19957	248.8
[M]+	667.22435	255.7
[M]-	667.22545	255.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

668.23218

258.1

[M+Na]+

690.21412

260.5

[M-H]-

666.21762

269.6

[M+NH4]+

685.25872

252.9

[M+K]+

706.18806

253.6

[M+H-H2O]+

650.22216

241.1

[M+HCOO]-

712.22310

258.4

[M+CH3COO]-

726.23875

259.6

[M+Na-2H]-

688.19957

248.8

[M]+

667.22435

255.7

[M]-

667.22545

255.7

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

Chembl379435

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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