PubChemLite - 2-[[3-[2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]ethyl]-1h-indol-5-yl]oxy]acetic acid (C30H30N4O5)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NCCC4=CNC5=C4C=C(C=C5)OCC(=O)O)N=C2C6=COC=C6

InChI

InChI=1S/C30H30N4O5/c35-28(36)18-39-23-7-8-25-24(15-23)20(16-32-25)10-12-31-30(37)19-6-9-27-26(14-19)33-29(21-11-13-38-17-21)34(27)22-4-2-1-3-5-22/h6-9,11,13-17,22,32H,1-5,10,12,18H2,(H,31,37)(H,35,36)

InChIKey

GKPJNJWRWNEBOK-UHFFFAOYSA-N

Compound name

2-[[3-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]-1H-indol-5-yl]oxy]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]+	527.22888	217.5
[M+Na]+	549.21082	221.3
[M-H]-	525.21432	227.7
[M+NH4]+	544.25542	222.4
[M+K]+	565.18476	216.8
[M+H-H2O]+	509.21886	208.2
[M+HCOO]-	571.21980	231.5
[M+CH3COO]-	585.23545	223.8
[M+Na-2H]-	547.19627	213.1
[M]+	526.22105	219.7
[M]-	526.22215	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.22888

217.5

[M+Na]+

549.21082

221.3

[M-H]-

525.21432

227.7

[M+NH4]+

544.25542

222.4

[M+K]+

565.18476

216.8

[M+H-H2O]+

509.21886

208.2

[M+HCOO]-

571.21980

231.5

[M+CH3COO]-

585.23545

223.8

[M+Na-2H]-

547.19627

213.1

[M]+

526.22105

219.7

[M]-

526.22215

219.7

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

2-[[3-[2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]ethyl]-1h-indol-5-yl]oxy]acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe