PubChemLite - Chembl1615152 (C28H23ClF3N3O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)[C@@H](C(=O)NC2=C(C=C(C=C2)C(=O)O)F)N3C4=CC(=C(C=C4N=C3C5=CC=C(C=C5)Cl)F)F

InChI

InChI=1S/C28H23ClF3N3O3/c29-18-9-6-16(7-10-18)26-33-23-13-19(30)20(31)14-24(23)35(26)25(15-4-2-1-3-5-15)27(36)34-22-11-8-17(28(37)38)12-21(22)32/h6-15,25H,1-5H2,(H,34,36)(H,37,38)/t25-/m0/s1

InChIKey

DGVNGMXASUNRAO-VWLOTQADSA-N

Compound name

4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic 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]+	542.14528	223.1
[M+Na]+	564.12722	234.0
[M+NH4]+	559.17182	226.5
[M+K]+	580.10116	228.7
[M-H]-	540.13072	225.0
[M+Na-2H]-	562.11267	227.7
[M]+	541.13745	225.0
[M]-	541.13855	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.14528

223.1

[M+Na]+

564.12722

234.0

[M+NH4]+

559.17182

226.5

[M+K]+

580.10116

228.7

[M-H]-

540.13072

225.0

[M+Na-2H]-

562.11267

227.7

[M]+

541.13745

225.0

[M]-

541.13855

225.0

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

Chembl1615152

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe