PubChemLite - Chembl381784 (C30H32N2O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)COC2=CC=C(C=C2)C3=NC4=C(N3C5CCCC5)C=CC(=C4)C(=O)O

InChI

InChI=1S/C30H32N2O3/c1-30(2,3)23-13-8-20(9-14-23)19-35-25-15-10-21(11-16-25)28-31-26-18-22(29(33)34)12-17-27(26)32(28)24-6-4-5-7-24/h8-18,24H,4-7,19H2,1-3H3,(H,33,34)

InChIKey

RLHXICZHLJYXDT-UHFFFAOYSA-N

Compound name

2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-1-cyclopentylbenzimidazole-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]+	469.24858	217.5
[M+Na]+	491.23052	223.0
[M-H]-	467.23402	227.8
[M+NH4]+	486.27512	226.2
[M+K]+	507.20446	216.5
[M+H-H2O]+	451.23856	207.3
[M+HCOO]-	513.23950	232.5
[M+CH3COO]-	527.25515	225.1
[M+Na-2H]-	489.21597	213.8
[M]+	468.24075	219.0
[M]-	468.24185	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.24858

217.5

[M+Na]+

491.23052

223.0

[M-H]-

467.23402

227.8

[M+NH4]+

486.27512

226.2

[M+K]+

507.20446

216.5

[M+H-H2O]+

451.23856

207.3

[M+HCOO]-

513.23950

232.5

[M+CH3COO]-

527.25515

225.1

[M+Na-2H]-

489.21597

213.8

[M]+

468.24075

219.0

[M]-

468.24185

219.0

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

Chembl381784

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe