PubChemLite - Benzoic acid, 3-[[[3-[[[1-cyclohexyl-2-(3-furanyl)-1h-benzimidazol-5-yl]carbonyl]amino]cyclohexyl]amino]carbonyl]amino- ,ethyl ester (C34H39N5O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CC(=CC=C1)NC(=O)NC2CCCC(C2)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6

InChI

InChI=1S/C34H39N5O5/c1-2-44-33(41)23-8-6-9-25(18-23)36-34(42)37-27-11-7-10-26(20-27)35-32(40)22-14-15-30-29(19-22)38-31(24-16-17-43-21-24)39(30)28-12-4-3-5-13-28/h6,8-9,14-19,21,26-28H,2-5,7,10-13,20H2,1H3,(H,35,40)(H2,36,37,42)

InChIKey

AFJKDKMUNUGLJD-UHFFFAOYSA-N

Compound name

ethyl 3-[[3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclohexyl]carbamoylamino]benzoate

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]+	598.30238	234.5
[M+Na]+	620.28432	232.2
[M-H]-	596.28782	247.6
[M+NH4]+	615.32892	234.7
[M+K]+	636.25826	229.2
[M+H-H2O]+	580.29236	222.5
[M+HCOO]-	642.29330	247.6
[M+CH3COO]-	656.30895	238.0
[M+Na-2H]-	618.26977	229.2
[M]+	597.29455	230.4
[M]-	597.29565	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.30238

234.5

[M+Na]+

620.28432

232.2

[M-H]-

596.28782

247.6

[M+NH4]+

615.32892

234.7

[M+K]+

636.25826

229.2

[M+H-H2O]+

580.29236

222.5

[M+HCOO]-

642.29330

247.6

[M+CH3COO]-

656.30895

238.0

[M+Na-2H]-

618.26977

229.2

[M]+

597.29455

230.4

[M]-

597.29565

230.4

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

Benzoic acid, 3-[[[3-[[[1-cyclohexyl-2-(3-furanyl)-1h-benzimidazol-5-yl]carbonyl]amino]cyclohexyl]amino]carbonyl]amino- ,ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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