PubChemLite - Chembl591792 (C29H30N4O5)

Structural Information

Molecular Formula

SMILES

CC(C(=O)NC1=CC=C(C=C1)CC(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5

InChI

InChI=1S/C29H30N4O5/c1-18(28(36)31-22-10-7-19(8-11-22)15-26(34)35)30-29(37)20-9-12-25-24(16-20)32-27(21-13-14-38-17-21)33(25)23-5-3-2-4-6-23/h7-14,16-18,23H,2-6,15H2,1H3,(H,30,37)(H,31,36)(H,34,35)

InChIKey

ZUYRZWMQKAAKDO-UHFFFAOYSA-N

Compound name

2-[4-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]acetic 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]+	515.22888	219.1
[M+Na]+	537.21082	220.1
[M-H]-	513.21432	229.5
[M+NH4]+	532.25542	222.8
[M+K]+	553.18476	217.1
[M+H-H2O]+	497.21886	208.8
[M+HCOO]-	559.21980	233.6
[M+CH3COO]-	573.23545	224.8
[M+Na-2H]-	535.19627	214.8
[M]+	514.22105	218.2
[M]-	514.22215	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.22888

219.1

[M+Na]+

537.21082

220.1

[M-H]-

513.21432

229.5

[M+NH4]+

532.25542

222.8

[M+K]+

553.18476

217.1

[M+H-H2O]+

497.21886

208.8

[M+HCOO]-

559.21980

233.6

[M+CH3COO]-

573.23545

224.8

[M+Na-2H]-

535.19627

214.8

[M]+

514.22105

218.2

[M]-

514.22215

218.2

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

Chembl591792

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe