PubChemLite - Schembl5776947 (C34H32N4O5)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)NC(=O)C5=CC=CC=C5)C(=O)O)N=C2C6=COC=C6

InChI

InChI=1S/C34H32N4O5/c39-32(23-7-3-1-4-8-23)35-26-14-11-22(12-15-26)19-29(34(41)42)37-33(40)24-13-16-30-28(20-24)36-31(25-17-18-43-21-25)38(30)27-9-5-2-6-10-27/h1,3-4,7-8,11-18,20-21,27,29H,2,5-6,9-10,19H2,(H,35,39)(H,37,40)(H,41,42)/t29-/m0/s1

InChIKey

KUUTVTADSVDKJS-LJAQVGFWSA-N

Compound name

(2S)-3-(4-benzamidophenyl)-2-[[1-cyclohexyl-2-(furan-3-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]+	577.24452	229.9
[M+Na]+	599.22646	229.4
[M-H]-	575.22996	242.8
[M+NH4]+	594.27106	230.2
[M+K]+	615.20040	225.9
[M+H-H2O]+	559.23450	218.3
[M+HCOO]-	621.23544	243.6
[M+CH3COO]-	635.25109	234.3
[M+Na-2H]-	597.21191	225.5
[M]+	576.23669	227.9
[M]-	576.23779	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.24452

229.9

[M+Na]+

599.22646

229.4

[M-H]-

575.22996

242.8

[M+NH4]+

594.27106

230.2

[M+K]+

615.20040

225.9

[M+H-H2O]+

559.23450

218.3

[M+HCOO]-

621.23544

243.6

[M+CH3COO]-

635.25109

234.3

[M+Na-2H]-

597.21191

225.5

[M]+

576.23669

227.9

[M]-

576.23779

227.9

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

Schembl5776947

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe