PubChemLite - 3-({[1-({[1-cyclohexyl-2-(3-furyl)-1h-benzimidazol-5-yl]carbonyl}amino)cyclopentyl]carbonyl}amino)-5-(methoxycarbonyl)benzoic acid (C33H34N4O7)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CC(=CC(=C1)C(=O)O)NC(=O)C2(CCCC2)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6

InChI

InChI=1S/C33H34N4O7/c1-43-31(41)23-15-22(30(39)40)16-24(17-23)34-32(42)33(12-5-6-13-33)36-29(38)20-9-10-27-26(18-20)35-28(21-11-14-44-19-21)37(27)25-7-3-2-4-8-25/h9-11,14-19,25H,2-8,12-13H2,1H3,(H,34,42)(H,36,38)(H,39,40)

InChIKey

QFDDBQHMGPITBS-UHFFFAOYSA-N

Compound name

3-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-5-methoxycarbonylbenzoic 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]+	599.25002	230.7
[M+Na]+	621.23196	230.2
[M-H]-	597.23546	244.5
[M+NH4]+	616.27656	234.3
[M+K]+	637.20590	229.3
[M+H-H2O]+	581.24000	222.0
[M+HCOO]-	643.24094	243.6
[M+CH3COO]-	657.25659	235.6
[M+Na-2H]-	619.21741	223.9
[M]+	598.24219	229.8
[M]-	598.24329	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.25002

230.7

[M+Na]+

621.23196

230.2

[M-H]-

597.23546

244.5

[M+NH4]+

616.27656

234.3

[M+K]+

637.20590

229.3

[M+H-H2O]+

581.24000

222.0

[M+HCOO]-

643.24094

243.6

[M+CH3COO]-

657.25659

235.6

[M+Na-2H]-

619.21741

223.9

[M]+

598.24219

229.8

[M]-

598.24329

229.8

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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