PubChemLite - 2-[[4-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]piperidine-1-carbonyl]amino]acetic acid (C26H31N5O5)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4CCN(CC4)C(=O)NCC(=O)O)N=C2C5=COC=C5

InChI

InChI=1S/C26H31N5O5/c32-23(33)15-27-26(35)30-11-8-19(9-12-30)28-25(34)17-6-7-22-21(14-17)29-24(18-10-13-36-16-18)31(22)20-4-2-1-3-5-20/h6-7,10,13-14,16,19-20H,1-5,8-9,11-12,15H2,(H,27,35)(H,28,34)(H,32,33)

InChIKey

ACEPPZAYKDSLRH-UHFFFAOYSA-N

Compound name

2-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]piperidine-1-carbonyl]amino]acetic 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]+	494.23978	211.4
[M+Na]+	516.22172	211.3
[M-H]-	492.22522	219.7
[M+NH4]+	511.26632	214.7
[M+K]+	532.19566	208.3
[M+H-H2O]+	476.22976	200.6
[M+HCOO]-	538.23070	222.5
[M+CH3COO]-	552.24635	216.3
[M+Na-2H]-	514.20717	206.8
[M]+	493.23195	206.5
[M]-	493.23305	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.23978

211.4

[M+Na]+

516.22172

211.3

[M-H]-

492.22522

219.7

[M+NH4]+

511.26632

214.7

[M+K]+

532.19566

208.3

[M+H-H2O]+

476.22976

200.6

[M+HCOO]-

538.23070

222.5

[M+CH3COO]-

552.24635

216.3

[M+Na-2H]-

514.20717

206.8

[M]+

493.23195

206.5

[M]-

493.23305

206.5

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

2-[[4-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]piperidine-1-carbonyl]amino]acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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