PubChemLite - 2-furancarboxylic acid, 5-[3-[[3-[[[1-cyclohexyl-2-(3-furanyl)-1h-benzimidazol-5-yl]carbonyl]amino]-1-oxobutyl]amino]phenyl]- (C33H32N4O6)

Structural Information

Molecular Formula

SMILES

CC(CC(=O)NC1=CC=CC(=C1)C2=CC=C(O2)C(=O)O)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6

InChI

InChI=1S/C33H32N4O6/c1-20(16-30(38)35-24-7-5-6-21(17-24)28-12-13-29(43-28)33(40)41)34-32(39)22-10-11-27-26(18-22)36-31(23-14-15-42-19-23)37(27)25-8-3-2-4-9-25/h5-7,10-15,17-20,25H,2-4,8-9,16H2,1H3,(H,34,39)(H,35,38)(H,40,41)

InChIKey

ZECXMTLWYQTBOT-UHFFFAOYSA-N

Compound name

5-[3-[3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]butanoylamino]phenyl]furan-2-carboxylic 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]+	581.23948	230.5
[M+Na]+	603.22142	231.9
[M-H]-	579.22492	245.9
[M+NH4]+	598.26602	231.9
[M+K]+	619.19536	230.8
[M+H-H2O]+	563.22946	221.7
[M+HCOO]-	625.23040	246.1
[M+CH3COO]-	639.24605	236.4
[M+Na-2H]-	601.20687	224.2
[M]+	580.23165	233.1
[M]-	580.23275	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.23948

230.5

[M+Na]+

603.22142

231.9

[M-H]-

579.22492

245.9

[M+NH4]+

598.26602

231.9

[M+K]+

619.19536

230.8

[M+H-H2O]+

563.22946

221.7

[M+HCOO]-

625.23040

246.1

[M+CH3COO]-

639.24605

236.4

[M+Na-2H]-

601.20687

224.2

[M]+

580.23165

233.1

[M]-

580.23275

233.1

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

2-furancarboxylic acid, 5-[3-[[3-[[[1-cyclohexyl-2-(3-furanyl)-1h-benzimidazol-5-yl]carbonyl]amino]-1-oxobutyl]amino]phenyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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