PubChemLite - Chembl378546 (C34H31ClN2O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=C(C=C(C=C2)Cl)COC3=CC=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C(=O)O

InChI

InChI=1S/C34H31ClN2O3/c1-22-7-9-23(10-8-22)30-17-14-27(35)19-26(30)21-40-29-15-11-24(12-16-29)33-36-31-20-25(34(38)39)13-18-32(31)37(33)28-5-3-2-4-6-28/h7-20,28H,2-6,21H2,1H3,(H,38,39)

InChIKey

YFVKICOQRQSENA-UHFFFAOYSA-N

Compound name

2-[4-[[5-chloro-2-(4-methylphenyl)phenyl]methoxy]phenyl]-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]+	551.20961	237.1
[M+Na]+	573.19155	242.9
[M-H]-	549.19505	248.7
[M+NH4]+	568.23615	240.5
[M+K]+	589.16549	233.7
[M+H-H2O]+	533.19959	223.0
[M+HCOO]-	595.20053	245.9
[M+CH3COO]-	609.21618	242.4
[M+Na-2H]-	571.17700	231.9
[M]+	550.20178	238.2
[M]-	550.20288	238.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.20961

237.1

[M+Na]+

573.19155

242.9

[M-H]-

549.19505

248.7

[M+NH4]+

568.23615

240.5

[M+K]+

589.16549

233.7

[M+H-H2O]+

533.19959

223.0

[M+HCOO]-

595.20053

245.9

[M+CH3COO]-

609.21618

242.4

[M+Na-2H]-

571.17700

231.9

[M]+

550.20178

238.2

[M]-

550.20288

238.2

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

Chembl378546

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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