PubChemLite - Schembl5123355 (C28H27N3O6)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC(CC4=CC(=CC=C4)C(=O)O)C(=O)O)N=C2C5=COC=C5

InChI

InChI=1S/C28H27N3O6/c32-26(30-23(28(35)36)14-17-5-4-6-19(13-17)27(33)34)18-9-10-24-22(15-18)29-25(20-11-12-37-16-20)31(24)21-7-2-1-3-8-21/h4-6,9-13,15-16,21,23H,1-3,7-8,14H2,(H,30,32)(H,33,34)(H,35,36)

InChIKey

CNNXIKSYTHXEHL-UHFFFAOYSA-N

Compound name

3-[2-carboxy-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]benzoic 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]+	502.19725	214.0
[M+Na]+	524.17919	215.5
[M-H]-	500.18269	223.3
[M+NH4]+	519.22379	217.7
[M+K]+	540.15313	212.7
[M+H-H2O]+	484.18723	204.4
[M+HCOO]-	546.18817	226.5
[M+CH3COO]-	560.20382	219.8
[M+Na-2H]-	522.16464	209.1
[M]+	501.18942	213.1
[M]-	501.19052	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.19725

214.0

[M+Na]+

524.17919

215.5

[M-H]-

500.18269

223.3

[M+NH4]+

519.22379

217.7

[M+K]+

540.15313

212.7

[M+H-H2O]+

484.18723

204.4

[M+HCOO]-

546.18817

226.5

[M+CH3COO]-

560.20382

219.8

[M+Na-2H]-

522.16464

209.1

[M]+

501.18942

213.1

[M]-

501.19052

213.1

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

Schembl5123355

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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