PubChemLite - Schembl5121469 (C29H28N2O8)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)OC(CC4=CC=C(C=C4)OCC(=O)O)C(=O)O)N=C2C5=COC=C5

InChI

InChI=1S/C29H28N2O8/c32-26(33)17-38-22-9-6-18(7-10-22)14-25(28(34)35)39-29(36)19-8-11-24-23(15-19)30-27(20-12-13-37-16-20)31(24)21-4-2-1-3-5-21/h6-13,15-16,21,25H,1-5,14,17H2,(H,32,33)(H,34,35)

InChIKey

QCKRYVGMEDLWSQ-UHFFFAOYSA-N

Compound name

3-[4-(carboxymethoxy)phenyl]-2-[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]oxypropanoic 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]+	533.19188	219.4
[M+Na]+	555.17382	220.6
[M-H]-	531.17732	228.5
[M+NH4]+	550.21842	221.8
[M+K]+	571.14776	219.4
[M+H-H2O]+	515.18186	209.6
[M+HCOO]-	577.18280	230.7
[M+CH3COO]-	591.19845	240.6
[M+Na-2H]-	553.15927	213.6
[M]+	532.18405	221.9
[M]-	532.18515	221.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.19188

219.4

[M+Na]+

555.17382

220.6

[M-H]-

531.17732

228.5

[M+NH4]+

550.21842

221.8

[M+K]+

571.14776

219.4

[M+H-H2O]+

515.18186

209.6

[M+HCOO]-

577.18280

230.7

[M+CH3COO]-

591.19845

240.6

[M+Na-2H]-

553.15927

213.6

[M]+

532.18405

221.9

[M]-

532.18515

221.9

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

Schembl5121469

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe