PubChemLite - Chembl203449 (C39H39FN4O5)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)C1=CC=C(C=C1)C(C2=CC=C(C=C2)C(=O)N(C)C)OC3=CC(=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C(=O)O)F

InChI

InChI=1S/C39H39FN4O5/c1-42(2)37(45)26-14-10-24(11-15-26)35(25-12-16-27(17-13-25)38(46)43(3)4)49-30-19-20-31(32(40)23-30)36-41-33-22-28(39(47)48)18-21-34(33)44(36)29-8-6-5-7-9-29/h10-23,29,35H,5-9H2,1-4H3,(H,47,48)

InChIKey

NLWCQULRIYJSJI-UHFFFAOYSA-N

Compound name

2-[4-[bis[4-(dimethylcarbamoyl)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]+	663.29775	255.8
[M+Na]+	685.27969	255.4
[M-H]-	661.28319	268.3
[M+NH4]+	680.32429	253.3
[M+K]+	701.25363	252.4
[M+H-H2O]+	645.28773	240.8
[M+HCOO]-	707.28867	267.0
[M+CH3COO]-	721.30432	281.3
[M+Na-2H]-	683.26514	247.6
[M]+	662.28992	256.0
[M]-	662.29102	256.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

663.29775

255.8

[M+Na]+

685.27969

255.4

[M-H]-

661.28319

268.3

[M+NH4]+

680.32429

253.3

[M+K]+

701.25363

252.4

[M+H-H2O]+

645.28773

240.8

[M+HCOO]-

707.28867

267.0

[M+CH3COO]-

721.30432

281.3

[M+Na-2H]-

683.26514

247.6

[M]+

662.28992

256.0

[M]-

662.29102

256.0

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

Chembl203449

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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