PubChemLite - Chembl206022 (C27H24N2O5)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC=C(C=C4)OCC5=CC=C(C=C5)C(=O)O

InChI

InChI=1S/C27H24N2O5/c30-26(31)19-7-5-17(6-8-19)16-34-22-12-9-18(10-13-22)25-28-23-15-20(27(32)33)11-14-24(23)29(25)21-3-1-2-4-21/h5-15,21H,1-4,16H2,(H,30,31)(H,32,33)

InChIKey

QTFMQCNNJWRFQP-UHFFFAOYSA-N

Compound name

2-[4-[(4-carboxyphenyl)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]+	457.17580	206.7
[M+Na]+	479.15774	212.1
[M-H]-	455.16124	216.2
[M+NH4]+	474.20234	214.6
[M+K]+	495.13168	206.5
[M+H-H2O]+	439.16578	196.8
[M+HCOO]-	501.16672	222.4
[M+CH3COO]-	515.18237	214.5
[M+Na-2H]-	477.14319	202.7
[M]+	456.16797	207.6
[M]-	456.16907	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.17580

206.7

[M+Na]+

479.15774

212.1

[M-H]-

455.16124

216.2

[M+NH4]+

474.20234

214.6

[M+K]+

495.13168

206.5

[M+H-H2O]+

439.16578

196.8

[M+HCOO]-

501.16672

222.4

[M+CH3COO]-

515.18237

214.5

[M+Na-2H]-

477.14319

202.7

[M]+

456.16797

207.6

[M]-

456.16907

207.6

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

Chembl206022

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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