3-[3-({[1-({[1-cyclohexyl-2-(3-furyl)-1h-benzimidazol-5-yl]carbonyl}amino)cyclopentyl]carbonyl}amino)phenyl]propanoic acid (C33H36N4O5)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4(CCCC4)C(=O)NC5=CC=CC(=C5)CCC(=O)O)N=C2C6=COC=C6

InChI

InChI=1S/C33H36N4O5/c38-29(39)14-11-22-7-6-8-25(19-22)34-32(41)33(16-4-5-17-33)36-31(40)23-12-13-28-27(20-23)35-30(24-15-18-42-21-24)37(28)26-9-2-1-3-10-26/h6-8,12-13,15,18-21,26H,1-5,9-11,14,16-17H2,(H,34,41)(H,36,40)(H,38,39)

InChIKey

JJMXSXPOLAFVGE-UHFFFAOYSA-N

Compound name

3-[3-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]propanoic 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]+	569.275826	227.2
[M+Na]+	591.257768	226.7
[M-H]-	567.261274	240.4
[M+NH4]+	586.302373	232.1
[M+K]+	607.231708	223.6
[M+H-H2O]+	551.265810	217.5
[M+HCOO]-	613.266751	240.7
[M+CH3COO]-	627.282401	232.1
[M+Na-2H]-	589.243216	220.8
[M]+	568.26800142	224.4
[M]-	568.26909858	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.275826

227.2

[M+Na]+

591.257768

226.7

[M-H]-

567.261274

240.4

[M+NH4]+

586.302373

232.1

[M+K]+

607.231708

223.6

[M+H-H2O]+

551.265810

217.5

[M+HCOO]-

613.266751

240.7

[M+CH3COO]-

627.282401

232.1

[M+Na-2H]-

589.243216

220.8

[M]+

568.26800142

224.4

[M]-

568.26909858

224.4

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

3-[3-({[1-({[1-cyclohexyl-2-(3-furyl)-1h-benzimidazol-5-yl]carbonyl}amino)cyclopentyl]carbonyl}amino)phenyl]propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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