PubChemLite - Benzoic acid, 3-[[3-[[[1-cyclohexyl-2-(3-furanyl)-1h-benzimidazol-5-yl]carbonyl]amino]-1-pyrrolidinyl]carbonyl]amino-, ethyl ester (C32H35N5O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CC(=CC=C1)NC(=O)N2CCC(C2)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6

InChI

InChI=1S/C32H35N5O5/c1-2-42-31(39)22-7-6-8-24(17-22)34-32(40)36-15-13-25(19-36)33-30(38)21-11-12-28-27(18-21)35-29(23-14-16-41-20-23)37(28)26-9-4-3-5-10-26/h6-8,11-12,14,16-18,20,25-26H,2-5,9-10,13,15,19H2,1H3,(H,33,38)(H,34,40)

InChIKey

PSQSJENNOWYLHG-UHFFFAOYSA-N

Compound name

ethyl 3-[[3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]pyrrolidine-1-carbonyl]amino]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]+	570.27108	227.8
[M+Na]+	592.25302	227.9
[M-H]-	568.25652	241.6
[M+NH4]+	587.29762	230.4
[M+K]+	608.22696	225.2
[M+H-H2O]+	552.26106	217.3
[M+HCOO]-	614.26200	241.8
[M+CH3COO]-	628.27765	232.9
[M+Na-2H]-	590.23847	220.2
[M]+	569.26325	226.7
[M]-	569.26435	226.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.27108

227.8

[M+Na]+

592.25302

227.9

[M-H]-

568.25652

241.6

[M+NH4]+

587.29762

230.4

[M+K]+

608.22696

225.2

[M+H-H2O]+

552.26106

217.3

[M+HCOO]-

614.26200

241.8

[M+CH3COO]-

628.27765

232.9

[M+Na-2H]-

590.23847

220.2

[M]+

569.26325

226.7

[M]-

569.26435

226.7

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]-1-pyrrolidinyl]carbonyl]amino-, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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