PubChemLite - 3-[[4-[[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]methyl]piperidine-1-carbonyl]amino]benzoic acid (C32H35N5O5)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NCC4CCN(CC4)C(=O)NC5=CC=CC(=C5)C(=O)O)N=C2C6=COC=C6

InChI

InChI=1S/C32H35N5O5/c38-30(33-19-21-11-14-36(15-12-21)32(41)34-25-6-4-5-23(17-25)31(39)40)22-9-10-28-27(18-22)35-29(24-13-16-42-20-24)37(28)26-7-2-1-3-8-26/h4-6,9-10,13,16-18,20-21,26H,1-3,7-8,11-12,14-15,19H2,(H,33,38)(H,34,41)(H,39,40)

InChIKey

FCPAAORSGYCFNQ-UHFFFAOYSA-N

Compound name

3-[[4-[[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]methyl]piperidine-1-carbonyl]amino]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]+	570.27108	227.7
[M+Na]+	592.25302	226.6
[M-H]-	568.25652	238.8
[M+NH4]+	587.29762	227.3
[M+K]+	608.22696	222.7
[M+H-H2O]+	552.26106	215.6
[M+HCOO]-	614.26200	237.6
[M+CH3COO]-	628.27765	231.2
[M+Na-2H]-	590.23847	221.7
[M]+	569.26325	222.4
[M]-	569.26435	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.27108

227.7

[M+Na]+

592.25302

226.6

[M-H]-

568.25652

238.8

[M+NH4]+

587.29762

227.3

[M+K]+

608.22696

222.7

[M+H-H2O]+

552.26106

215.6

[M+HCOO]-

614.26200

237.6

[M+CH3COO]-

628.27765

231.2

[M+Na-2H]-

590.23847

221.7

[M]+

569.26325

222.4

[M]-

569.26435

222.4

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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