PubChemLite - Chembl381828 (C33H27F3N2O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=C(C=C(C=C4)OC(C5=CC=C(C=C5)F)C6=CC=C(C=C6)F)F

InChI

InChI=1S/C33H27F3N2O3/c34-23-11-6-20(7-12-23)31(21-8-13-24(35)14-9-21)41-26-15-16-27(28(36)19-26)32-37-29-18-22(33(39)40)10-17-30(29)38(32)25-4-2-1-3-5-25/h6-19,25,31H,1-5H2,(H,39,40)

InChIKey

QYYBLDFJIHIIFI-UHFFFAOYSA-N

Compound name

2-[4-[bis(4-fluorophenyl)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]+	557.20468	235.5
[M+Na]+	579.18662	240.9
[M-H]-	555.19012	243.8
[M+NH4]+	574.23122	237.5
[M+K]+	595.16056	231.8
[M+H-H2O]+	539.19466	219.1
[M+HCOO]-	601.19560	245.0
[M+CH3COO]-	615.21125	239.8
[M+Na-2H]-	577.17207	228.6
[M]+	556.19685	230.6
[M]-	556.19795	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.20468

235.5

[M+Na]+

579.18662

240.9

[M-H]-

555.19012

243.8

[M+NH4]+

574.23122

237.5

[M+K]+

595.16056

231.8

[M+H-H2O]+

539.19466

219.1

[M+HCOO]-

601.19560

245.0

[M+CH3COO]-

615.21125

239.8

[M+Na-2H]-

577.17207

228.6

[M]+

556.19685

230.6

[M]-

556.19795

230.6

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

Chembl381828

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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