PubChemLite - Schembl5117797 (C30H29N3O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H29N3O9/c34-26(35)16-42-25-9-6-17(12-21(25)29(37)38)13-23(30(39)40)32-28(36)18-7-8-24-22(14-18)31-27(19-10-11-41-15-19)33(24)20-4-2-1-3-5-20/h6-12,14-15,20,23H,1-5,13,16H2,(H,32,36)(H,34,35)(H,37,38)(H,39,40)

InChIKey

HNJRQQYPSKWUIP-UHFFFAOYSA-N

Compound name

5-[2-carboxy-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]-2-(carboxymethoxy)benzoic 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]+	576.19765	225.4
[M+Na]+	598.17959	224.9
[M-H]-	574.18309	233.6
[M+NH4]+	593.22419	225.0
[M+K]+	614.15353	224.6
[M+H-H2O]+	558.18763	216.2
[M+HCOO]-	620.18857	235.2
[M+CH3COO]-	634.20422	251.4
[M+Na-2H]-	596.16504	219.1
[M]+	575.18982	226.7
[M]-	575.19092	226.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.19765

225.4

[M+Na]+

598.17959

224.9

[M-H]-

574.18309

233.6

[M+NH4]+

593.22419

225.0

[M+K]+

614.15353

224.6

[M+H-H2O]+

558.18763

216.2

[M+HCOO]-

620.18857

235.2

[M+CH3COO]-

634.20422

251.4

[M+Na-2H]-

596.16504

219.1

[M]+

575.18982

226.7

[M]-

575.19092

226.7

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

Schembl5117797

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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