PubChemLite - Schembl4118049 (C44H37N5O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC(CC4=CC=C(C=C4)C(=O)C5=CC=CC=C5)C(=O)O)N=C2C6=CC7=NC=C(N=C7C=C6)C8=CC=CC=C8

InChI

InChI=1S/C44H37N5O4/c50-41(30-12-6-2-7-13-30)31-18-16-28(17-19-31)24-38(44(52)53)48-43(51)33-21-23-40-37(26-33)47-42(49(40)34-14-8-3-9-15-34)32-20-22-35-36(25-32)45-27-39(46-35)29-10-4-1-5-11-29/h1-2,4-7,10-13,16-23,25-27,34,38H,3,8-9,14-15,24H2,(H,48,51)(H,52,53)

InChIKey

UKKXBFPJZFKPFW-UHFFFAOYSA-N

Compound name

3-(4-benzoylphenyl)-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]propanoic 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]+	700.29183	254.6
[M+Na]+	722.27377	253.1
[M-H]-	698.27727	265.6
[M+NH4]+	717.31837	246.4
[M+K]+	738.24771	245.3
[M+H-H2O]+	682.28181	237.2
[M+HCOO]-	744.28275	260.1
[M+CH3COO]-	758.29840	254.5
[M+Na-2H]-	720.25922	251.0
[M]+	699.28400	249.5
[M]-	699.28510	249.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

700.29183

254.6

[M+Na]+

722.27377

253.1

[M-H]-

698.27727

265.6

[M+NH4]+

717.31837

246.4

[M+K]+

738.24771

245.3

[M+H-H2O]+

682.28181

237.2

[M+HCOO]-

744.28275

260.1

[M+CH3COO]-

758.29840

254.5

[M+Na-2H]-

720.25922

251.0

[M]+

699.28400

249.5

[M]-

699.28510

249.5

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

Schembl4118049

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe